lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(N(C)C)ccc12)c1ccccc1
InChIKey: CWLUEPPGEWVQJT-SKBWGGTPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 471.63, ALogP 5.59, HBA 4, HBD 1, PSA 68.29, QED 0.36
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(Br)ccc12)c1ccccc1
InChIKey: CUMXLCHFGJCMGC-GIFGLUKTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 507.45, ALogP 6.28, HBA 3, HBD 1, PSA 65.05, QED 0.31
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(C)ccc12)c1ccccc1
InChIKey: YCZGSIFFCFRLEX-LCUARMQBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 442.58, ALogP 5.83, HBA 3, HBD 1, PSA 65.05, QED 0.38
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(CN(C)C)ccc12)c1ccccc1
InChIKey: LOKNKYMQCNMPOQ-FRIBFZOTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 485.65, ALogP 5.58, HBA 4, HBD 1, PSA 68.29, QED 0.33
Compound (SMILES): C[S+]([O-])c1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1
InChIKey: WJYCRUVWHFDNRS-IFIVVKAWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.57, ALogP 5.52, HBA 3, HBD 1, PSA 65.05, QED 0.4
Compound (SMILES): C[S+]([O-])c1c(-c2ccccc2)nc2ccccc2c1C(=O)NC1(c2ccccc2)CC1
InChIKey: WFRQHOUKNHUVJY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.54, ALogP 5.06, HBA 3, HBD 1, PSA 65.05, QED 0.45
Compound (SMILES): C[S+]([O-])c1c(-c2ccccc2)nc2ccccc2c1C(=O)NC1(c2ccccc2)CCC1
InChIKey: ONXNFDGTHVRGDB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.57, ALogP 5.45, HBA 3, HBD 1, PSA 65.05, QED 0.42
Compound (SMILES): C[S+]([O-])c1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccncc1)C1CC1
InChIKey: INEHHKCWNRGOMY-SZGIACGNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 4.92, HBA 4, HBD 1, PSA 77.94, QED 0.43
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1cccnc1
InChIKey: WSWJJUWOTZHKGX-MFYZJFEASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 429.55, ALogP 4.92, HBA 4, HBD 1, PSA 77.94, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccn1
InChIKey: FIIPJGCTDABQAH-LRECHQAASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 429.55, ALogP 4.92, HBA 4, HBD 1, PSA 77.94, QED 0.44
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BXWYQMPOVCJLIS-NOLJZWGESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.48, ALogP 2.73, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1
InChIKey: PYXREBXMIVNEAI-FQELHTAISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.51, ALogP 3.71, HBA 3, HBD 1, PSA 63.4, QED 0.79
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: AAMGFBVEDVRXBV-WIBUTAKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.51, ALogP 4.73, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: JBPOWPBJAYCLOX-ZWDAVXSWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HQBZXJJJLPCUFA-ZWDAVXSWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FGSQZCONGXWKQY-CFCCAZDESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.53, ALogP 3.3, HBA 4, HBD 2, PSA 89.42, QED 0.7
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FFZPNDJBLXYDHE-SOIKWTOOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.51, ALogP 4.61, HBA 4, HBD 1, PSA 72.63, QED 0.57
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C(N)=O)c1
InChIKey: FWKVIWIXXGHRSD-CFCCAZDESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIKey: IPNXBEZLTRGXIE-CFCCAZDESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(F)cc1F
InChIKey: PHMVETVDLLQURM-YXKFXFPPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.49, ALogP 3.99, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: JDYTXELXHKVAIL-AYPBNUJASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.56, ALogP 4.37, HBA 5, HBD 1, PSA 89.43, QED 0.55
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2csnn2)cc1
InChIKey: LFMOFKVNOWMXMZ-YIFZBPKDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 492.62, ALogP 4.23, HBA 6, HBD 1, PSA 89.18, QED 0.53
Compound (SMILES): Cc1cccnc1CN(CCCCN)C(C)c1ccccn1
InChIKey: RBHWCOADLGGSPS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 298.43, ALogP 3.09, HBA 4, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): CC(c1ccccn1)N(CCCCN)Cc1ncccc1N
InChIKey: XVDAHVVDMFIUIX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 299.42, ALogP 2.36, HBA 5, HBD 2, PSA 81.06, QED 0.73
Compound (SMILES): CC(c1ccccn1)N(CCCCN)Cc1ncccc1C(F)(F)F
InChIKey: NXOVWJQOIFZYII-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.4, ALogP 3.8, HBA 4, HBD 1, PSA 55.04, QED 0.73
Compound (SMILES): CC(c1ccccn1)N(CCCCN)Cc1ncccc1C(C)(C)C
InChIKey: OSJFHDCHORASQE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.52, ALogP 4.08, HBA 4, HBD 1, PSA 55.04, QED 0.74
Compound (SMILES): Cc1ccc(CN(CCCCN)C(C)c2ccccn2)nc1
InChIKey: AXICYROIMBIUDV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 298.43, ALogP 3.09, HBA 4, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): Cc1cccc(CN(CCCCN)C(C)c2ccccn2)n1
InChIKey: SGDUYJSKKAQEOP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 298.43, ALogP 3.09, HBA 4, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): Cc1cnc(CN(CCCCN)C(C)c2ccccn2)c(C)c1
InChIKey: ZOSBGNJWLUKHGF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.46, ALogP 3.4, HBA 4, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): Cc1ccnc(C(C)N(CCCCN)Cc2ncccc2C)c1
InChIKey: ODWVSSSPZXBJFJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.46, ALogP 3.4, HBA 4, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): Cc1cccc(CN(CCCCN)[C@H]2CCCc3cccnc32)n1
InChIKey: DYNCUXHVLGCFAT-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
Measurement: IC50 = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 324.47, ALogP 3.4, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Cc1cnc(CN(CCCCN)[C@H]2CCCc3cccnc32)c(C)c1
InChIKey: RWOKPEBGBZGDQJ-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 338.5, ALogP 3.71, HBA 4, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): NCCCCN(Cc1ncccc1N)[C@H]1CCCc2cccnc21
InChIKey: MSZYGLCHDDNCLO-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.46, ALogP 2.68, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): C[C@@H](c1ccccn1)N(CCCCN)Cc1nc2ccccc2[nH]1
InChIKey: OSZUXHNLRBBQOK-HNNXBMFYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 323.44, ALogP 3.26, HBA 4, HBD 2, PSA 70.83, QED 0.62
Compound (SMILES): Cc1cccnc1CN(CCCCN)[C@@H](C)c1ccccn1
InChIKey: RBHWCOADLGGSPS-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 298.43, ALogP 3.09, HBA 4, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1nc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2[nH]1
InChIKey: RVYDMYJAWLDQQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 392.46, ALogP 5.65, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): Cc1ccccc1-c1nc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2[nH]1
InChIKey: HFJIPLBZCAJCMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.44, ALogP 5.34, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1-c1nc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2[nH]1
InChIKey: YNLOODBDGBLPCM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGTA1 in mouse C2C12 cells assessed as inhibition of triglyceride formation after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.53, ALogP 5.66, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIKey: KJJSJXRRMHWDBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.48, ALogP 2.68, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCCCc2ccccc2)cc1
InChIKey: LXQCLILJSSCULX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.51, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCc2ccccc2)cc1
InChIKey: GODMMQSXHQPNBA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.45, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCCc2ccccc2)cc1
InChIKey: COVOUULWQWTDBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 4.09, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCCCCc2ccccc2)cc1
InChIKey: NNOTVHHYIUPGIS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.53, ALogP 4.87, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(O)CCNC/C=C/c1ccc(OCCCc2ccccc2)cc1
InChIKey: BEUKFQKPJYSMAR-XBXARRHUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.44, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): C/C(=C\c1ccc(OCCCc2ccccc2)cc1)CNCCC(=O)O
InChIKey: LWGLHUCXBRBGGT-FBMGVBCBSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.46, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): C/C(=C\CNCCC(=O)O)c1ccc(OCCCc2ccccc2)cc1
InChIKey: LPVUWRPVJHEUFU-QGOAFFKASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): C/C(=C/CNCCC(=O)O)c1ccc(OCCCc2ccccc2)cc1
InChIKey: LPVUWRPVJHEUFU-AQTBWJFISA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): O=C(O)CCN1CC=C(c2ccc(OCCCc3ccccc3)cc2)CC1
InChIKey: MDNBHQVSBWFJLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.47, ALogP 4.26, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C(O)CCN1CCC(c2ccc(OCCCc3ccccc3)cc2)CC1
InChIKey: SMCBKGPFQDNWRI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.35, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C(O)CCN1CCC/C(=C\c2ccc(OCCCc3ccccc3)cc2)C1
InChIKey: SHVNGBARXKMCKR-RELWKKBWSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.65, HBA 3, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: UQYSHOUYFRUTGL-NOZRDPDXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 466.59, ALogP 5.37, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)N2CC=C(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: DNMARXFWSHTKNV-NOZRDPDXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 464.57, ALogP 5.28, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: AOPWQMZXHFQASV-QPPBQGQZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 467.58, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: IYACXQPOWBHIOU-QPPBQGQZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 535.57, ALogP 5.34, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-ASASOQJESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-VUHNXCBZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@H]2CCOC[C@@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-PYTYSOFPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@@H]2CCOC[C@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-YTAKYCMFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DNPRHSLKGYTIJX-GUAAGHCTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 495.63, ALogP 4.95, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CC[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DNPRHSLKGYTIJX-RXDHMRHRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 495.63, ALogP 4.95, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CC[C@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DNPRHSLKGYTIJX-YXOQKGKWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 495.63, ALogP 4.95, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CC[C@@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DNPRHSLKGYTIJX-DFICYWPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 495.63, ALogP 4.95, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: VBMPRCMEFUCQPO-SJHORNLWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 497.6, ALogP 3.94, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: VBMPRCMEFUCQPO-SRTADBNSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.6, ALogP 3.94, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: PEFVTWREQBVUOK-JARJBNJMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 511.63, ALogP 4.33, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): CCO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: PEFVTWREQBVUOK-BGGLGKGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 511.63, ALogP 4.33, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): COC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DSWXTSLXHOCGMH-GUAAGHCTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 511.63, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): COC[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DSWXTSLXHOCGMH-RXDHMRHRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 511.63, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: MMFPYPNUFANCKT-ZSTWQFLISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: DQWSENNLMPJNRJ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: YJGRIVQJUHTIGN-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: XSLROEQGXQATTA-MOXWOTFGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.54, ALogP 2.7, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): CC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIKey: ZWOZFVJXMYUGLE-AWWSKVOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 484.56, ALogP 3.09, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): CCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIKey: RMZBGTKZHNWNAQ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 498.59, ALogP 3.48, HBA 6, HBD 1, PSA 66.93, QED 0.62
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(C)C)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: SQMUBEAVNOEHSO-WTEVXDJOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.62, ALogP 3.73, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC2CC2)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: PUURDOGNQKUQBO-WTEVXDJOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 510.6, ALogP 3.48, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): COC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIKey: LEKDUFRGDHBSPX-AWWSKVOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 500.56, ALogP 2.33, HBA 7, HBD 1, PSA 76.16, QED 0.62
Compound (SMILES): CCOC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIKey: FNJQBCZQRYMDNK-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.59, ALogP 2.72, HBA 7, HBD 1, PSA 76.16, QED 0.57
Compound (SMILES): COCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIKey: GXYWKFBKGZKVJL-OOICKAIWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 514.59, ALogP 2.72, HBA 7, HBD 1, PSA 76.16, QED 0.57
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C2CCOC2)C1
InChIKey: LGKYDMFQLBZHJX-WIGORXMLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 526.6, ALogP 2.72, HBA 7, HBD 1, PSA 76.16, QED 0.61
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](Cc2cccnc2)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: LRJCEOAAYQUMHN-JPYYHWIRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 547.62, ALogP 3.32, HBA 7, HBD 1, PSA 79.82, QED 0.57
Compound (SMILES): Cc1[nH]ncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LAMNDLIMRMDCDY-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.51, ALogP 2.75, HBA 4, HBD 2, PSA 92.08, QED 0.76
Compound (SMILES): Cn1cnc(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: SGRADAQTYSAZBP-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.51, ALogP 2.45, HBA 5, HBD 1, PSA 81.22, QED 0.79
Compound (SMILES): Cc1oncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: SQGLJTKBJURTAA-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.49, ALogP 3.01, HBA 5, HBD 1, PSA 89.43, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)s1
InChIKey: BRLHTCYEDPONCO-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.61, ALogP 3.44, HBA 6, HBD 2, PSA 105.39, QED 0.62
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccnc1
InChIKey: SVWPUHXARPXPOH-WIBUTAKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.5, ALogP 3.11, HBA 4, HBD 1, PSA 76.29, QED 0.8
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: JLHWRIRKEBHAQS-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.52, ALogP 3.32, HBA 5, HBD 1, PSA 89.43, QED 0.76
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C
InChIKey: YANSIERJWDUHRY-XFQXTVEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.54, ALogP 3.71, HBA 5, HBD 1, PSA 89.43, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: PYOJZIDWXSXEQM-QFZRFWILSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 503.62, ALogP 4.89, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XCWPEJRDJHVUNU-OZOXKJRCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 523.57, ALogP 5.03, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(C)(=O)=O
InChIKey: HTQUXMHARCVJED-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.47, ALogP 2.67, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GJFPOKRDCKMHQY-NQSCKRDGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.54, ALogP 3.86, HBA 3, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: WBUYZLAIVPLMAB-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.49, ALogP 4, HBA 3, HBD 1, PSA 63.4, QED 0.62
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(C)C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UADBUNNUDNCSNG-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.44, ALogP 3.51, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)C(C)(C)C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XUVZILXTMHUZNS-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.47, ALogP 3.9, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)CCN)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NRZHABHJABWKHC-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 339.43, ALogP 2.2, HBA 3, HBD 2, PSA 72.35, QED 0.83
Compound (SMILES): CN(C(=O)CCC(=O)O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LURBQPNARFKMJP-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.42, ALogP 2.72, HBA 3, HBD 2, PSA 83.63, QED 0.78
Compound (SMILES): CN(C(=O)c1cccnc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: OPHYBCBINOHLIH-LXGCGDOSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.45, ALogP 3.56, HBA 3, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): CN(C(=O)c1csnn1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NDODKZUMWUDXJB-DJSGYFEHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.46, ALogP 3.02, HBA 5, HBD 1, PSA 72.11, QED 0.87
Compound (SMILES): CN(C(=O)c1ccno1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: IDGAWOHGRIKCMX-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.41, ALogP 3.15, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): CN(C(=O)c1c[nH]c2ccccc12)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UBQLHRIDEPRNOO-YBOAYWMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.5, ALogP 4.65, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): Cc1noc(C)c1C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GZZJGNXXRICIGM-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.46, ALogP 3.77, HBA 4, HBD 1, PSA 72.36, QED 0.84
Compound (SMILES): Cn1ccc(C(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)n1
InChIKey: GKRYDWZPJSMUJG-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.45, ALogP 2.9, HBA 4, HBD 1, PSA 64.15, QED 0.87
Compound (SMILES): CCN(C(C)=O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HBNPZSOWWHBCOH-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.42, ALogP 3.26, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XQDSNDVAQICDHA-JMUQELJHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.49, ALogP 4.44, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CC(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XJOZSTAKOGCPHX-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.44, ALogP 4.58, HBA 2, HBD 1, PSA 46.33, QED 0.67
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AWZJZPIZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-UPFHGQHHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AGGDQXJMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-BCXHYRKLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)O[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: VQWNDNUDIOMNPV-VVHMCBODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.47, ALogP 2.95, HBA 4, HBD 2, PSA 81.58, QED 0.82
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC[C@@H](O)C2)CC1
InChIKey: RMXOUPIDCOTMSF-VVHMCBODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.44, ALogP 2.85, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](NCCCC(F)(F)F)CC1
InChIKey: KZDLVPSWMDBGSX-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.4, ALogP 4.33, HBA 2, HBD 2, PSA 38.05, QED 0.56
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NATRUDIFDYPBSP-JMUQELJHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CN(Cc1cccc(C#N)c1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HYRVBUOVRJKNRT-JMUQELJHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QUWKQLILDNQOAB-JMUQELJHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.5, ALogP 4.92, HBA 2, HBD 1, PSA 29.26, QED 0.75
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N(CCCC(F)(F)F)Cc2ccccc2)CC1
InChIKey: SBALHHSRJPLVIC-ZFJSRUIDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.53, ALogP 6.24, HBA 2, HBD 1, PSA 29.26, QED 0.45
Compound (SMILES): CC(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GHJQMOHMNJXRSC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 282.33, ALogP 2.09, HBA 2, HBD 1, PSA 46.33, QED 0.92