lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(SCc4ccccc4)c3c2)C1C#N
InChIKey: XFEMCDUWLDLTMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Time-Resolved Fluorescence Assay: Homogeneous time-resolved fluorescence assay using c-Met receptor tyrosine kinase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.51, ALogP 5.35, HBA 5, HBD 1, PSA 88.62, QED 0.6
Compound (SMILES): CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(S(C)(=O)=O)c3c2)C1C#N
InChIKey: RAUATPXDWZQJTH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Time-Resolved Fluorescence Assay: Homogeneous time-resolved fluorescence assay using c-Met receptor tyrosine kinase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.41, ALogP 2.46, HBA 6, HBD 1, PSA 122.76, QED 0.89
Compound (SMILES): CCCS(=O)(=O)Nc1n[nH]c2ccc(C3C(C#N)=C(C)N=C(C)C3C#N)cc12
InChIKey: WRCJDQCOMLIFGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Time-Resolved Fluorescence Assay: Homogeneous time-resolved fluorescence assay using c-Met receptor tyrosine kinase.
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.48, ALogP 3.21, HBA 6, HBD 2, PSA 134.79, QED 0.8
Compound (SMILES): COCCN(C)c1n[nH]c2ccc(C3C(C#N)=C(C)N=C(C)C3C#N)cc12
InChIKey: RWBZQZPFIBQLJC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Time-Resolved Fluorescence Assay: Homogeneous time-resolved fluorescence assay using c-Met receptor tyrosine kinase.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.44, ALogP 3.14, HBA 6, HBD 1, PSA 101.09, QED 0.88
Compound (SMILES): C[C@@H]1COCCN1c1cc(C=S(C)(N)=O)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: CMKRTJUGBQGFEE-ZJGDTTMNSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.48, ALogP 1.18, HBA 6, HBD 2, PSA 110.02, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2([S@@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: OHUHVTCQTUDPIJ-MUWSIPGASA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 21.82 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.52, ALogP 2.91, HBA 7, HBD 2, PSA 107.85, QED 0.68
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1
InChIKey: JESNSKPPMWEWAT-JKGBWWFKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 7.053 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.56, ALogP 2.75, HBA 9, HBD 2, PSA 109.02, QED 0.63
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: FLFXMTZQPODUAH-AIGSFVTNSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 12.92 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.53, ALogP 2.43, HBA 5, HBD 2, PSA 97.13, QED 0.64
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(N)nc4ccccc43)n2)CC1
InChIKey: CTCWKARBWYESMQ-SGSXECEGSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 2.757 nM (pChEMBL 8.5600004196167)
Descriptors: MW 427.53, ALogP 1.2, HBA 8, HBD 2, PSA 125.18, QED 0.6
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4c(F)cccc43)n2)CC1
InChIKey: VHCBZKQJALSACU-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.55, ALogP 1.8, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3ccccc32)n1
InChIKey: CTVGYLGOJOMONM-AOKYCLIISA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 8.428 nM (pChEMBL 8.069999694824219)
Descriptors: MW 443.58, ALogP 1.91, HBA 8, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccccc43)n2)CCOCC1
InChIKey: SVDGEUVTSFHQLU-LXAPUOBYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 39.77 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.61, ALogP 1.68, HBA 9, HBD 2, PSA 120.42, QED 0.52
Compound (SMILES): C=S(N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3c(F)cccc32)n1
InChIKey: JVENGCUXLSHYMC-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 70.85 nM (pChEMBL 7.150000095367432)
Descriptors: MW 461.57, ALogP 2.05, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3ccc(F)cc32)n1
InChIKey: JCKTXKJJRSYCSD-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.57, ALogP 2.05, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccc(F)cc43)n2)CC1
InChIKey: PNPPBECQNVSRCD-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 47.03 nM (pChEMBL 7.329999923706055)
Descriptors: MW 459.55, ALogP 1.8, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3cc(F)ccc32)n1
InChIKey: ABHAYFVIZHXJNR-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 18.28 nM (pChEMBL 7.739999771118164)
Descriptors: MW 461.57, ALogP 2.05, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4cc(F)ccc43)n2)CC1
InChIKey: XTCHTCPRCZGDFP-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 17.96 nM (pChEMBL 7.75)
Descriptors: MW 459.55, ALogP 1.8, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): CC(=O)NCCC1=CCc2ccc3nc(C)oc3c21
InChIKey: VPQSZGPHOIJAFK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 256.31, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCCC1CCc2ccc3ncoc3c21
InChIKey: UIXNWQVVFDFZFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 244.29, ALogP 2.38, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCC[C@H]1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3nc(C)oc3c21
InChIKey: JROBZLKCLLSHNV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 272.35, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c21
InChIKey: JROBZLKCLLSHNV-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 272.35, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCC(=O)NCC[C@H]1CCc2ccc3nc(C)oc3c21
InChIKey: JROBZLKCLLSHNV-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 272.35, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(CCCCc4ccccc4)oc3c21
InChIKey: VVTHTJLGCNKYSI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 376.5, ALogP 4.95, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C)sc3c21
InChIKey: JDFVYDLICOGWLH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 274.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CC(=O)NCC[C@@H]1CCc2ccc3nc(C)sc3c21
InChIKey: JDFVYDLICOGWLH-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 274.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CC(=O)NCC[C@H]1CCc2ccc3nc(C)sc3c21
InChIKey: JDFVYDLICOGWLH-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 274.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCc1nc2ccc3c(c2o1)C(CCNC(C)=O)CC3
InChIKey: FIPHYUVXAUQDEU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 272.35, ALogP 2.95, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C4CC4)oc3c21
InChIKey: VHYLEDFZPNVEME-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 284.36, ALogP 3.26, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): COc1nc2ccc3c(c2o1)C(CCNC(C)=O)CC3
InChIKey: HYWXBNWGKSZHFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 274.32, ALogP 2.39, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): Cc1nc2ccc3c(c2o1)C(CCNC(=O)C1CC1)CC3
InChIKey: KZMBNHYVYGPNHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 284.36, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1nc2ccc3c(c2o1)C(CCNC(=O)C(F)(F)F)CC3
InChIKey: JWIMNHBXUJNYCZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 312.29, ALogP 3.23, HBA 3, HBD 1, PSA 55.13, QED 0.95
Compound (SMILES): O=C1Oc2cc(O)cc(Cc3ccccc3)c2CC1c1ccc(Cl)cc1
InChIKey: QOQPQWWGESZFBH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The binding affinity and selectivity of candidate molecules yielded from database screening were determined by a fluorescent polarization competitive binding assay using purified baculovirus-expressed human ER beta or ER alpha and a fluorescent estrogen ligand EL Red (PanVera Corp.).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.83, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1
InChIKey: ZDRBMNHVJWTCNG-DFQSSKMNSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.48, ALogP 2.32, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: JHKBBDALNAZURK-CEXWTWQISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.45, ALogP 1.93, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: KKKHMKQUVHHTJX-GDAAHCPNSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.44, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: LBLSSIHBMJKAIZ-GDAAHCPNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.89, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: KLJDDHMAENWYIR-DZJPNTAKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.47, ALogP 2.13, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: ZFKPOKNTFMTPJB-DZJPNTAKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.92, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: ZFKPOKNTFMTPJB-VHYIGOAFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.92, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: VHBCENDEKXXWEY-HSALFYBXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.49, ALogP 0.91, HBA 8, HBD 1, PSA 119.31, QED 0.74
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: KYTNNKTVWKSLGW-IJXRJRJASA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.48, ALogP 0.86, HBA 8, HBD 1, PSA 119.31, QED 0.71
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: OGRMAGULSQOTTD-IJXRJRJASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 472.93, ALogP 1.13, HBA 8, HBD 1, PSA 119.31, QED 0.65
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2CC[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: DRETYBQYKAFRPH-BHOULKKZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 1.16, HBA 8, HBD 1, PSA 119.31, QED 0.72
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: RHGFQOZUQWCCRF-UEWVETAJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.51, ALogP 1.1, HBA 8, HBD 1, PSA 119.31, QED 0.7
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: BNTXXZPUXMSHRP-UEWVETAJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 486.96, ALogP 1.37, HBA 8, HBD 1, PSA 119.31, QED 0.63
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: BNTXXZPUXMSHRP-VWIQXFRCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 1.37, HBA 8, HBD 1, PSA 119.31, QED 0.63
Compound (SMILES): CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: CCMWMJVCRVOQCI-MJUUVYJYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.99, ALogP 1.76, HBA 8, HBD 1, PSA 119.31, QED 0.62
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1
InChIKey: JPQIXMPQVCDFBY-VXSCBNMQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 470.96, ALogP 2.34, HBA 6, HBD 1, PSA 93.53, QED 0.68
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1
InChIKey: JPQIXMPQVCDFBY-FVTFTPSCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.96, ALogP 2.34, HBA 6, HBD 1, PSA 93.53, QED 0.68
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: GXCSFFZWKWHFDR-YKHRXLODSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 2.31, HBA 6, HBD 1, PSA 93.53, QED 0.73
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: AWBHNFADBGSDNV-YKHRXLODSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 484.98, ALogP 2.58, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): O=C(NC(CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1
InChIKey: ZDRBMNHVJWTCNG-IPNZSQQUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.48, ALogP 2.32, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(Nc1nc2cccc(-c3cccc(CN4CCOCC4)c3)n2n1)C1CC1
InChIKey: OAAYBVHGHNLLIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.45, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(N4CCOCC4)nc3)n2n1)C1CC1
InChIKey: ORELOVXEELCKJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.41, ALogP 1.98, HBA 7, HBD 1, PSA 84.65, QED 0.76
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(N4CCOCC4)cc3)n2n1)C1CC1
InChIKey: KMXIWNGMTSUUHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 363.42, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): C=CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: XGJCCYIQQWGXPG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 3.81, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(CBr)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: OQSRIANAPJZHQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.2, ALogP 3.63, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CSCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UKJLMBLWPDZLHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CC(=O)C(F)(F)F)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KWRGAOBTEJFQNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 3.76, HBA 4, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CS(=O)(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: NEOIDMZZPHMQGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 2.21, HBA 6, HBD 1, PSA 98.25, QED 0.7
Compound (SMILES): CC(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: QGCKIFPOMOIDBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.8, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C(CO)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WDXJRMDLJLFHJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.23, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CC(=O)SCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: JMAFKCNVKFAFKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 3.52, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): C/C(Nc1cccc(-c2cnc3ccccc3n2)c1)=C1/CCOC1=O
InChIKey: OVYDXXKVYSACFG-DTQAZKPQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.93, HBA 5, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UTRHHFSIOSRYJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 3.19, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=C(CN1CCN(c2ccncc2)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KNEXQBOAZRVEDD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 3.45, HBA 6, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): O=C(CN1CCC(O)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: VECQMWJFKBDJJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.69, HBA 5, HBD 2, PSA 78.35, QED 0.75
Compound (SMILES): O=C(CN1CCNCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UZPNZHIJJIFKNM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.42, ALogP 2.14, HBA 5, HBD 2, PSA 70.15, QED 0.76
Compound (SMILES): NS(=O)(=O)CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: ICPUCFAQDXLBNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 1.91, HBA 5, HBD 2, PSA 115.04, QED 0.72
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2c(c1)CCC2NC(=O)C1(NC(=O)C(F)(F)F)CC1
InChIKey: YZQADYQMEREVHM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 446.43, ALogP 3.45, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): O=C(NC1(C(=O)NC2CCc3cc(-c4cc(Cl)cc(Cl)c4OCC(F)F)ccc32)CC1)C(F)(F)F
InChIKey: CHXHGDPPQTWZQN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.31, ALogP 5.62, HBA 3, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CCC2NC(=O)C1(NC(=O)C(F)(F)F)CC1
InChIKey: MBIKZIVONJGCJQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.87, ALogP 4.11, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: CIQDQPSLIUICPX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.89, ALogP 4.82, HBA 5, HBD 2, PSA 97.12, QED 0.47
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: CIQDQPSLIUICPX-SFHVURJKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 522.89, ALogP 4.82, HBA 5, HBD 2, PSA 97.12, QED 0.47
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CC[C@@H]2NC(=O)C1(NC(=O)C(F)(F)F)COC1
InChIKey: MTFMCHRVVYXNMF-KRWDZBQOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 496.87, ALogP 3.34, HBA 5, HBD 2, PSA 93.73, QED 0.62
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)COC2)no1
InChIKey: KLNCTQVQTQNZGS-SFHVURJKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.89, ALogP 4.06, HBA 6, HBD 2, PSA 106.35, QED 0.47
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)COC2)n1
InChIKey: YOFLVURHBHANJB-KRWDZBQOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 538.89, ALogP 2.89, HBA 7, HBD 2, PSA 111.03, QED 0.48
Compound (SMILES): O=C(NC1(C(=O)NC2CCCc3cc(-c4cc(Cl)cc(Cl)c4OCC(F)F)ccc32)CC1)C(F)(F)F
InChIKey: VWEXBIUSTBETLM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 551.34, ALogP 6.01, HBA 3, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CCCC2NC(=O)C1(NC(=O)C(F)(F)F)CC1
InChIKey: RIOBXZSQDXGNJE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 494.9, ALogP 4.5, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: IAWVOODBIZSXKE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.91, ALogP 5.21, HBA 5, HBD 2, PSA 97.12, QED 0.44
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: HMJOZKNMJKJYHS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 523.87, ALogP 4.21, HBA 6, HBD 2, PSA 110.01, QED 0.48
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: JKQWZANTQIVDTL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 523.88, ALogP 3.05, HBA 7, HBD 2, PSA 114.69, QED 0.5
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: BRUUOQFUWNUOGV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 538.89, ALogP 4.66, HBA 6, HBD 2, PSA 106.35, QED 0.46
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: ULEVRJKNZJLMMK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 538.89, ALogP 3.49, HBA 7, HBD 2, PSA 111.03, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: RLZPVLDPNQNXFY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 540.88, ALogP 4.96, HBA 5, HBD 2, PSA 97.12, QED 0.45
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCC3(C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: HJCJUXBDBHUVCI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 536.91, ALogP 4.99, HBA 5, HBD 2, PSA 97.12, QED 0.45
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCC3(C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: IJUBQVLOLZAVCN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.92, ALogP 3.83, HBA 6, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: SDJNJNHVRLVGFW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 524.86, ALogP 4.27, HBA 6, HBD 2, PSA 106.35, QED 0.48
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: WPZQFRGWZRSMKV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 524.86, ALogP 3.1, HBA 7, HBD 2, PSA 111.03, QED 0.5
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: INTUFYOHDOYBRZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 540.93, ALogP 4.98, HBA 6, HBD 2, PSA 97.12, QED 0.44
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: JRXMTRHRQJCCHA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.93, ALogP 3.81, HBA 7, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)OC(C)(C)C)CC2)no1
InChIKey: XQRBXNACKNDXEL-NRFANRHFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 527, ALogP 5.67, HBA 6, HBD 2, PSA 106.35, QED 0.44
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(N)CC2)no1
InChIKey: MFMVOZVJMLNPKU-SFHVURJKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.88, ALogP 4.1, HBA 5, HBD 2, PSA 94.04, QED 0.65
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3cncnc3)CC2)no1
InChIKey: PAUIXIOLYSEIEG-QFIPXVFZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 532.96, ALogP 4.36, HBA 7, HBD 2, PSA 122.9, QED 0.38
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)N[C@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)CC2)cn1
InChIKey: WJLDXLVGJQBDFE-QFIPXVFZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 562.99, ALogP 4.37, HBA 8, HBD 2, PSA 132.13, QED 0.34
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: FNFMOUAVCVSXID-QFIPXVFZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 532.96, ALogP 4.36, HBA 7, HBD 2, PSA 122.9, QED 0.38
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3ccno3)CC2)no1
InChIKey: RDGDPEKYNKOHFV-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 521.94, ALogP 4.56, HBA 7, HBD 2, PSA 123.15, QED 0.38
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3nnc(C)o3)CC2)no1
InChIKey: DLVZGEWWOWCZQG-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 536.95, ALogP 4.26, HBA 8, HBD 2, PSA 136.04, QED 0.37
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)CC2)on1
InChIKey: KYOLIWRJBMRTOA-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 551.96, ALogP 4.57, HBA 8, HBD 2, PSA 132.38, QED 0.34