lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3ccccc31)C2)c1ccccc1
InChIKey: QVXHHQGBOHNEEA-KEZOAJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.57, ALogP 4.78, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(c1ccncn1)C3)C2)c1cccc(F)c1
InChIKey: QWFGTDDNQVGRKP-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 517.65, ALogP 4.12, HBA 7, HBD 1, PSA 79.18, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(c1cnccn1)C3)C2)c1cccc(F)c1
InChIKey: WOXHINDXMMSUOT-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 517.65, ALogP 4.12, HBA 7, HBD 1, PSA 79.18, QED 0.51
Compound (SMILES): CCC(=O)N1CCc2c(nc(C)n2[C@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1
InChIKey: WXXISHFEQSMQJE-LIONHTAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 495.64, ALogP 4.06, HBA 5, HBD 1, PSA 70.47, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1
InChIKey: QETUKYDWZIRTEI-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 509.67, ALogP 4.31, HBA 5, HBD 1, PSA 70.47, QED 0.6
Compound (SMILES): CCCC(=O)N1CCc2c(nc(C)n2[C@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1
InChIKey: GROFPPUYVVUDRM-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 509.67, ALogP 4.45, HBA 5, HBD 1, PSA 70.47, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(C(=O)C(C)(C)C)C3)C2)c1cccc(F)c1
InChIKey: OALXFTNKIGJWPY-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 523.7, ALogP 4.7, HBA 5, HBD 1, PSA 70.47, QED 0.6
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QVBNXGNXRIPRPX-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 740.95, ALogP 3.83, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: DFQPGELUWSIWCI-PDHQKIGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 683.89, ALogP 4.72, HBA 6, HBD 4, PSA 145.07, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XYWSGXJRLJYNDA-DJDPXSJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 641.81, ALogP 3.55, HBA 6, HBD 4, PSA 145.07, QED 0.24
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QOTSIQBGDAQKCQ-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 775.39, ALogP 4.49, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: KUBFMPDEEMIMDT-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 758.94, ALogP 3.97, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KLGSIEGKQXHQIC-VECIQGBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 733.31, ALogP 3.31, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: NBCAOCVSBZCMGG-PDHQKIGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 718.34, ALogP 5.37, HBA 6, HBD 4, PSA 145.07, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BUGZBENJTIQSLX-NRMCGMLCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 676.26, ALogP 4.2, HBA 6, HBD 4, PSA 145.07, QED 0.23
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: TYSGVXSEKGDKQO-VECIQGBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.01549 nM (pChEMBL 10.8100004196167)
Descriptors: MW 716.86, ALogP 2.8, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BLZCMPIPJYNCCB-YZBUDRBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 804.96, ALogP 4.25, HBA 7, HBD 4, PSA 165.38, QED 0.16
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: VOUSYZRDPWNPDY-YZBUDRBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 821.42, ALogP 4.76, HBA 7, HBD 4, PSA 165.38, QED 0.15
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1
InChIKey: LPJNRJXWXMNHIA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.39, ALogP 4.91, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: UDCNIDZIRCIMSB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 329.38, ALogP 5.05, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1Cl
InChIKey: ILLRLZACVRCESL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.83, ALogP 5.56, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C(F)(F)F
InChIKey: PBZZVMAQTLBVFE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.38, ALogP 5.93, HBA 3, HBD 0, PSA 30.71, QED 0.44
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C#N
InChIKey: XAEBTKFUKICXCH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.4, ALogP 4.78, HBA 4, HBD 0, PSA 54.5, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1O
InChIKey: NLIFUYBSDQHKCX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 327.39, ALogP 4.62, HBA 4, HBD 1, PSA 50.94, QED 0.6
Compound (SMILES): Cc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: NAISOSWXEBSTRD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.42, ALogP 5.22, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CNc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: JUGUMYREZIKXCO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.39, ALogP 4.78, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): COc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: JPAPRFILHOQFKN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 345.38, ALogP 4.75, HBA 4, HBD 0, PSA 39.94, QED 0.54
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: ZQUPMAQZJIGBHA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.41, ALogP 5.3, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): CC(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIKey: XOGABADGFOGOCV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 357.43, ALogP 5.86, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): CCOC(=O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12
InChIKey: FMLDBFUXSBWTPY-NVXWUHKLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.42, ALogP 2.7, HBA 7, HBD 3, PSA 96.37, QED 0.57
Compound (SMILES): c1ccc(Nc2ncccn2)cc1
InChIKey: XGXNTJHZPBRBHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay
Measurement: IC50 > 667000 nM (pChEMBL 3.1760001182556152)
Descriptors: MW 171.2, ALogP 2.22, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): OCCCc1ccc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2c1
InChIKey: MSRXZEPPHBVIHQ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 364.45, ALogP 2.7, HBA 6, HBD 4, PSA 90.3, QED 0.54
Compound (SMILES): Oc1ccc(F)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: WPJHAIHBCDUZSC-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 324.36, ALogP 2.92, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): Oc1ccc(C(F)(F)F)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: WPAHZTDETWKSNN-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.37, ALogP 3.8, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): Oc1ccc(-c2cn[nH]c2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: KPSNUTQWPXBRKK-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.43, ALogP 3.17, HBA 6, HBD 4, PSA 98.75, QED 0.44
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1
InChIKey: UQMQLMUUUGBCKS-SUMWQHHRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 377.45, ALogP 2.23, HBA 6, HBD 3, PSA 90.38, QED 0.65
Compound (SMILES): CC(C)(O)[C@H]1C[C@H](Nc2nc(-c3cc(F)ccc3O)nc3ccccc23)CN1
InChIKey: KAKIGTDFJXYOTB-SCLBCKFNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 382.44, ALogP 3.05, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): OC[C@H]1C[C@H](Nc2nc(-c3cc(F)ccc3O)nc3ccccc23)CN1
InChIKey: OBGJEWVFHZZEGA-QWHCGFSZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.39, ALogP 2.28, HBA 6, HBD 4, PSA 90.3, QED 0.57
Compound (SMILES): CCOC(=O)[C@H]1CNC[C@@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12
InChIKey: FMLDBFUXSBWTPY-RDJZCZTQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 396.42, ALogP 2.7, HBA 7, HBD 3, PSA 96.37, QED 0.57
Compound (SMILES): CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12
InChIKey: CEIIDGPSFYGDIQ-NVXWUHKLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.44, ALogP 2.91, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): COc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIKey: PECUQAUAMCPSTL-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.4, ALogP 2.78, HBA 6, HBD 3, PSA 79.3, QED 0.68
Compound (SMILES): COCCOc1ccc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2c1
InChIKey: HZSNYQGOMPDDNA-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.45, ALogP 2.8, HBA 7, HBD 3, PSA 88.53, QED 0.54
Compound (SMILES): COCCOc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIKey: VWQYQZLDUAJDCI-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.45, ALogP 2.8, HBA 7, HBD 3, PSA 88.53, QED 0.54
Compound (SMILES): OCCCc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIKey: MXLJGGDSSLTJIR-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.45, ALogP 2.7, HBA 6, HBD 4, PSA 90.3, QED 0.54
Compound (SMILES): COc1cc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIKey: DDYISLWLEWGTFI-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.42, ALogP 2.79, HBA 7, HBD 3, PSA 88.53, QED 0.64
Compound (SMILES): COCCOc1cc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIKey: QKSHDJRZCWSGOJ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.47, ALogP 2.81, HBA 8, HBD 3, PSA 97.76, QED 0.49
Compound (SMILES): COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIKey: GHWMQXIAILGGTF-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.41, ALogP 2.93, HBA 7, HBD 3, PSA 88.53, QED 0.62
Compound (SMILES): COCCOc1ccc2c(N[C@H]3CCNC3)nc(-c3cc(F)ccc3O)nc2c1
InChIKey: NZVHFUVKFMFCKW-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.44, ALogP 2.94, HBA 7, HBD 3, PSA 88.53, QED 0.53
Compound (SMILES): COCCOc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIKey: YGSLRVBZRCPLON-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.46, ALogP 2.95, HBA 8, HBD 3, PSA 97.76, QED 0.47
Compound (SMILES): COCCOc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC
InChIKey: LPPOPDXSXFKKOA-IEBWSBKVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 486.54, ALogP 2.95, HBA 9, HBD 4, PSA 117.99, QED 0.34
Compound (SMILES): COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3CO)c2cc1OC
InChIKey: AUBFUJKOXVNDOA-MEDUHNTESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.44, ALogP 2.15, HBA 8, HBD 4, PSA 108.76, QED 0.49
Compound (SMILES): CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(-c3cn[nH]c3)ccc2O)nc2ccccc12
InChIKey: PFGYFVZBXUQRIS-UYAOXDASSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 430.51, ALogP 3.16, HBA 7, HBD 5, PSA 118.98, QED 0.33
Compound (SMILES): CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(-c3cc[nH]n3)ccc2O)nc2ccccc12
InChIKey: SILRSPQRNMXQEN-YLJYHZDGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 430.51, ALogP 3.16, HBA 7, HBD 5, PSA 118.98, QED 0.33
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)n1
InChIKey: HJZUQXKODRRLHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 345.45, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(SC)cc2)cc(-c2ccc(SC)cc2)n1
InChIKey: KKQVPFPECHQEJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 395.55, ALogP 5.6, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2F)cc(-c2ccccc2F)n1
InChIKey: JFRNXVVABUJBFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2F)cc(-c2ccccc2F)n1
InChIKey: MWYONDNCIIPSFP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.37, ALogP 4.83, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: WXEQUAWEYJXPRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.38, ALogP 3.62, HBA 7, HBD 1, PSA 91.8, QED 0.73
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: BKKBDRPRVLLRLJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.41, ALogP 4.01, HBA 7, HBD 1, PSA 91.8, QED 0.69
Compound (SMILES): Nc1nnc(-c2cnccc2N)s1
InChIKey: MNHIQWZHQXNGMA-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 193.24, ALogP 0.76, HBA 6, HBD 2, PSA 90.71, QED 0.7
Compound (SMILES): Nc1nnc(-c2cc(=O)c3ccccc3o2)s1
InChIKey: VQBHCVQAYVFJSU-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 245.26, ALogP 1.89, HBA 6, HBD 1, PSA 82.01, QED 0.71
Compound (SMILES): Nc1nnc(CCC(=O)c2cccs2)s1
InChIKey: ODSWRTIXISBLTP-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 239.32, ALogP 2, HBA 6, HBD 1, PSA 68.87, QED 0.83
Compound (SMILES): Nc1nnc(CCC(=O)c2ccc(Cl)cc2)s1
InChIKey: WXAHVDHENCJMOQ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 267.74, ALogP 2.59, HBA 5, HBD 1, PSA 68.87, QED 0.86
Compound (SMILES): C=C[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: UALHALHFFQFXIQ-SKDRFNHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase P119S mutant
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.19, ALogP 0.2, HBA 10, HBD 5, PSA 223.91, QED 0.23
Compound (SMILES): CCCC(=O)Nc1nc(-c2cccs2)cc(-c2cccs2)n1
InChIKey: VXWWIISWNYQGQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.45, ALogP 4.67, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CCC(=O)Nc1nc(-c2ccsc2)cc(-c2ccsc2)n1
InChIKey: ZWLARIFBBGEWOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 1893 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccsc2)cc(-c2ccsc2)n1
InChIKey: NZYDYXKPYLFEMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 4568 nM (pChEMBL 5.340000152587891)
Descriptors: MW 329.45, ALogP 4.67, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(C)cc2)nc(-c2ccc(C)cc2)n1
InChIKey: MVIHDQSVKBDTMN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 331.42, ALogP 4.78, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: VJDUMBCYXZCSRT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: BJUGBOOQTXGLKA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in human HEK293 cells at 1 uM incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 363.42, ALogP 4.18, HBA 5, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: SPDULAIJUXWFCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 325.32, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: UJOGRXYWXUVXCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: LEWRACVGHSPIPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 1829 nM (pChEMBL 5.739999771118164)
Descriptors: MW 353.37, ALogP 4.83, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2F)nc(-c2ccccc2F)n1
InChIKey: FPVZCBFCYKMVAE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 325.32, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2F)nc(-c2ccccc2F)n1
InChIKey: QVOWOYIUKZYYOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccccc2F)nc(-c2ccccc2F)n1
InChIKey: WNTWPGAWKVOARH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.37, ALogP 4.83, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2OC)nc(-c2ccccc2OC)n1
InChIKey: UUJPISPMPGKRCX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 363.42, ALogP 4.18, HBA 5, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccccc2OC)nc(-c2ccccc2OC)n1
InChIKey: KOLMGJNPBKWHGS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.44, ALogP 4.57, HBA 5, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): CC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: LAJMEKHFSVFIQO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 377.36, ALogP 3.23, HBA 7, HBD 1, PSA 91.8, QED 0.75
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: FPGLLUINTXSLFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 2541 nM (pChEMBL 5.590000152587891)
Descriptors: MW 391.38, ALogP 3.62, HBA 7, HBD 1, PSA 91.8, QED 0.73
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: XHRJZEOBDDVMLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.41, ALogP 4.01, HBA 7, HBD 1, PSA 91.8, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: NZYYJYYUIUOBHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 269.26, ALogP 2.96, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: HAAWWFVQBALACQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 283.29, ALogP 3.35, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: YOGREESMVPNNCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 297.31, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2cccs2)nc(-c2cccs2)n1
InChIKey: UTZXDCZJCNAOLA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.4, ALogP 3.89, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCC(=O)Nc1cc(-c2cccs2)nc(-c2cccs2)n1
InChIKey: HPHNCACRSQYJMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCC(=O)Nc1cc(-c2cccs2)nc(-c2cccs2)n1
InChIKey: AYGCCWAQUFAHBW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.45, ALogP 4.67, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2ccoc2)nc(-c2ccoc2)n1
InChIKey: GZBCDFOZDQIUBI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 269.26, ALogP 2.96, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccoc2)nc(-c2ccoc2)n1
InChIKey: JWCIVMRVTPGJHY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 283.29, ALogP 3.35, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccoc2)nc(-c2ccoc2)n1
InChIKey: DEZKWNXSFMAETO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 297.31, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2ccsc2)nc(-c2ccsc2)n1
InChIKey: QGULJVNBUHGCQB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.4, ALogP 3.89, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCC(=O)Nc1cc(-c2ccsc2)nc(-c2ccsc2)n1
InChIKey: UHXRXYHGDPUNGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)C)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: BHTUAHMYJHTQGM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 377.44, ALogP 4.42, HBA 5, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: LAXAOSDHMUKOSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.5, ALogP 5.2, HBA 5, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C3CCCCC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: YRHPVYARYREQGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 417.51, ALogP 5.35, HBA 5, HBD 1, PSA 73.34, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)C)nc(-c3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: GSNZEQQYYDAQAR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.5, ALogP 4.44, HBA 7, HBD 1, PSA 91.8, QED 0.56
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2ccc(OC)cc2OC)nc(-c2ccc(OC)cc2OC)n1
InChIKey: JBWCMFWGJFZFPP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.55, ALogP 5.22, HBA 7, HBD 1, PSA 91.8, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C3CCCCC3)nc(-c3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: QSDGZDTUHULQJA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 477.56, ALogP 5.36, HBA 7, HBD 1, PSA 91.8, QED 0.47
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nccc1=O
InChIKey: POHSBHIAGHYTOC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 309.37, ALogP 1.09, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIKey: YEBKYXHNDLEMKJ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.36, ALogP 1.23, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O
InChIKey: DJALBUQGOJMJPQ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.82, ALogP 1.74, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br
InChIKey: AMZMBZIGYXTGGJ-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.3, ALogP 2.16, HBA 6, HBD 1, PSA 87.94, QED 0.85
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(I)c1=O
InChIKey: YXBYVCCJGUUUSI-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.27, ALogP 1.7, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1C
InChIKey: AYHGRZQBIQTSPR-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.43, ALogP 1.71, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): COc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: FGJMZSIIZSDOSI-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 339.4, ALogP 1.1, HBA 7, HBD 1, PSA 97.17, QED 0.9
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc(-c2ccccc2)cc1=O
InChIKey: AXTAKMISOCFYNR-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.47, ALogP 2.76, HBA 6, HBD 1, PSA 87.94, QED 0.75
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2)c1=O
InChIKey: OWYLOIDRWNJCEP-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.47, ALogP 2.76, HBA 6, HBD 1, PSA 87.94, QED 0.75
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2F)c1=O
InChIKey: AFMRZNFQSKJEFO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.46, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.72
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccoc2)c1=O
InChIKey: FKJNXVPDCXLLMJ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.43, ALogP 2.35, HBA 7, HBD 1, PSA 101.08, QED 0.75
Compound (SMILES): Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1-c1ccoc1
InChIKey: OTWOJSKAHAFYKD-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 389.46, ALogP 2.66, HBA 7, HBD 1, PSA 101.08, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2cc[nH]c2)c1=O
InChIKey: DIOPTCUEIFYWDJ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.45, ALogP 2.09, HBA 6, HBD 2, PSA 103.73, QED 0.73
Compound (SMILES): C#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: YCUMLJVNWYDUHG-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.4, ALogP 1.07, HBA 6, HBD 1, PSA 87.94, QED 0.85
Compound (SMILES): CC#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: HQVAEYCTAKXCNB-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.42, ALogP 1.46, HBA 6, HBD 1, PSA 87.94, QED 0.85
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(C#CCO)c1=O
InChIKey: FVXZVOJBKSJSNY-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.42, ALogP 0.43, HBA 7, HBD 2, PSA 108.17, QED 0.77
Compound (SMILES): C=Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: MDASXAFCDDZWDX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.41, ALogP 1.73, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccccc2)c1=O
InChIKey: MUDIVLUOHNWPBN-MDRMPYQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.51, ALogP 3.26, HBA 6, HBD 1, PSA 87.94, QED 0.7
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccc(F)cc2)c1=O
InChIKey: SRLQWYXDJRNYIS-BWAMLYQTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.5, ALogP 3.4, HBA 6, HBD 1, PSA 87.94, QED 0.67
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2cccnc2)c1=O
InChIKey: OYAVNTBEYOHBMO-DGSRBQDKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.5, ALogP 2.66, HBA 7, HBD 1, PSA 100.83, QED 0.69
Compound (SMILES): N#Cc1ccsc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O
InChIKey: JWCYEGOZLOFGEO-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.3, ALogP 1.91, HBA 7, HBD 1, PSA 87.94, QED 0.86
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIKey: VLNBEPLPNPXOGE-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 345.35, ALogP 1.37, HBA 6, HBD 1, PSA 87.94, QED 0.91