lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCCC1)c1cn(CCN2CCOCC2)c2ccccc2c1=O
InChIKey: JJGFVBTZCMHDAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.52, ALogP 2.79, HBA 5, HBD 1, PSA 63.57, QED 0.79
Compound (SMILES): Nc1ccc2c(=O)cc(C(=O)NC3CCCCC3)n(Cc3ccccc3)c2n1
InChIKey: SFVSRGOJALMAOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 376.46, ALogP 3.09, HBA 5, HBD 2, PSA 90.01, QED 0.73
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1C1CCCCC1
InChIKey: VZTNOHFMVINHMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 357.46, ALogP 4.86, HBA 4, HBD 0, PSA 39.82, QED 0.53
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3cc(Cl)ccc3c-2nn1C1CCCCC1
InChIKey: KVOQSTYDJIMDAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 391.9, ALogP 5.51, HBA 4, HBD 0, PSA 39.82, QED 0.46
Compound (SMILES): O=c1c2cn(CCN3CCOCC3)c3ccccc3c-2nn1C1CCCCC1
InChIKey: QSWXXDOVOXZHMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 380.49, ALogP 3.14, HBA 6, HBD 0, PSA 52.29, QED 0.7
Compound (SMILES): O=c1c2cn(CCN3CCOCC3)c3ccccc3c-2nn1-c1ccccc1
InChIKey: RGMAKXWTNHXQNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.44, ALogP 2.62, HBA 6, HBD 0, PSA 52.29, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4cnc5ccccc54)CC3)cc2c1
InChIKey: ZTWRYQYSGZSPLJ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 374.44, ALogP 4, HBA 4, HBD 1, PSA 63.15, QED 0.59
Compound (SMILES): O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: KZCXFPCSRNPGPI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 542.64, ALogP 6.99, HBA 3, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4c(C)nc5ccccc54)CC3)cc2c1
InChIKey: CJFMJEUEUPHGHU-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 388.47, ALogP 4.31, HBA 4, HBD 1, PSA 63.15, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=C(CO)CC3)Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: SRQPDBNJJWQGBP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 528.65, ALogP 6.9, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CCc1nc2ccccc2n1C1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
InChIKey: VFINORKTHQRPLO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.5, ALogP 4.57, HBA 4, HBD 1, PSA 63.15, QED 0.54
Compound (SMILES): CNCC1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: SYCWDKXMBHMKEH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.7, ALogP 7.12, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: OYJMTUNQMZHGHW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.53, ALogP 5.46, HBA 3, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4c(CC(C)C)nc5ccccc54)CC3)cc2c1
InChIKey: YOKYFNIZXANDKH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.55, ALogP 5.2, HBA 4, HBD 1, PSA 63.15, QED 0.47
Compound (SMILES): COC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: IYAYQXCSVKOJEE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.55, ALogP 5.55, HBA 4, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4c(C(F)(F)F)nc5ccccc54)CC3)cc2c1
InChIKey: PSXMMUKPLDIXTI-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.44, ALogP 5.02, HBA 4, HBD 1, PSA 63.15, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4c(-c5ccccc5)nc5ccccc54)CC3)cc2c1
InChIKey: ZNSWMXKHYJKZDL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.54, ALogP 5.67, HBA 4, HBD 1, PSA 63.15, QED 0.38
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(CO)CC3)Cc3ccccc32)c(Cl)c1
InChIKey: JEEOATSLLSEHFL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 519.02, ALogP 6.33, HBA 3, HBD 2, PSA 69.64, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1C1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)C1
InChIKey: QVEGWYOUJZKXIV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.47, ALogP 4.18, HBA 4, HBD 1, PSA 63.15, QED 0.57
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)C1
InChIKey: QVEGWYOUJZKXIV-MRXNPFEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 388.47, ALogP 4.18, HBA 4, HBD 1, PSA 63.15, QED 0.57
Compound (SMILES): CCc1nc2ccccc2n1[C@H]1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)C1
InChIKey: QVEGWYOUJZKXIV-INIZCTEOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.47, ALogP 4.18, HBA 4, HBD 1, PSA 63.15, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2cc(F)ccc2C)ccc1C(=O)N1CCC2(C=C(C(=O)O)CC2)Cc2ccccc21
InChIKey: ZQWDFLJKWPBHNX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.58, ALogP 5.78, HBA 4, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)C1
InChIKey: DJFOTTYJRUVOFU-MRXNPFEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 376.44, ALogP 4.31, HBA 3, HBD 1, PSA 53.92, QED 0.58
Compound (SMILES): O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: QCEUQTCZDVNXOT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 518.97, ALogP 6.12, HBA 3, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIKey: LKDVANPDDHJKRI-MRXNPFEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.89, ALogP 4.82, HBA 3, HBD 1, PSA 53.92, QED 0.54
Compound (SMILES): O=C(O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: QCEUQTCZDVNXOT-LJAQVGFWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.97, ALogP 6.12, HBA 3, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): COC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: XDDFGNIRQOOEDG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533, ALogP 6.2, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CCC3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: ZHFPIMSXEZPRLC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 549, ALogP 6.12, HBA 4, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)C1
InChIKey: ZMIYHYZENWWFRZ-MRXNPFEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.34, ALogP 4.93, HBA 3, HBD 1, PSA 53.92, QED 0.49
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: ZHFPIMSXEZPRLC-PMERELPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549, ALogP 6.12, HBA 4, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CCOc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: KMQVBYNPAWHQQD-HKBQPEDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 563.02, ALogP 6.51, HBA 4, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)C1
InChIKey: OPDMNQXBFDZQTH-OAHLLOKOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 442.44, ALogP 5.07, HBA 4, HBD 1, PSA 63.15, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(c4nnn[nH]4)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: MGZGBQUMQMLFIY-PMERELPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 573.03, ALogP 5.71, HBA 6, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(C(=O)NS(N)(=O)=O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: NJVFMMBNNJQPPG-PMERELPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 627.09, ALogP 4.36, HBA 6, HBD 3, PSA 147.9, QED 0.37
Compound (SMILES): CCc1ccc2[nH]c(C(=O)N3CC[C@@H](n4c(CC)nc5ccccc54)C3)cc2c1
InChIKey: SADOBIBJBVJXKY-GOSISDBHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.5, ALogP 4.73, HBA 3, HBD 1, PSA 53.92, QED 0.55
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(c4ncc[nH]4)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: DZOHITITCCWYRX-YTTGMZPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 571.05, ALogP 6.92, HBA 4, HBD 2, PSA 87.32, QED 0.27
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2nc3cc(OC)ccc3[nH]2)C1
InChIKey: VTSVIVIZRMTHNK-CQSZACIVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPRL1 expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 389.46, ALogP 3.57, HBA 5, HBD 1, PSA 76.04, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(C4=NCCN4)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: YHIQDROWCNXSMH-YTTGMZPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 573.07, ALogP 6.04, HBA 5, HBD 2, PSA 83.03, QED 0.39
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: UVBQFJQAVCIWKR-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 127.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-KDXMTYKHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V1a receptor expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3ccc(Cl)cc3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: XNMVOLOKGAWIEC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.35, ALogP 6.27, HBA 4, HBD 1, PSA 64.35, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: IFTDKNFNBSSZJY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.35, ALogP 6.27, HBA 4, HBD 1, PSA 64.35, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3ccccc3OC)cc2-c2ccc(Cl)cc2)cc1
InChIKey: GNFBSDCACDEHNE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.93, ALogP 5.62, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3cccc(OC)c3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: ALEDWVBEFDTUDP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.93, ALogP 5.62, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): COc1ccc(C(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)n2)C(=O)O)cc1
InChIKey: VJWUMCCXGOSOHG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.93, ALogP 5.62, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: DJVUWBWAGOLUIF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.93, ALogP 5.92, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3ccc(C)cc3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: MWFLQMSIJBEXEN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.93, ALogP 5.92, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3ccccc3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PLPUMISDCFSREE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.91, ALogP 5.61, HBA 4, HBD 1, PSA 64.35, QED 0.41
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3ccc(Cl)cc3)cc2-c2ccc(C)cc2)cc1
InChIKey: PDPZAOPHCYXURU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.93, ALogP 5.92, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(C)cc2)cc1
InChIKey: JIQFZEYWMAMZLY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.93, ALogP 5.92, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3ccccc3OC)cc2-c2ccc(C)cc2)cc1
InChIKey: XUNSFHJCSYRYBZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.52, ALogP 5.28, HBA 5, HBD 1, PSA 73.58, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3cccc(OC)c3)cc2-c2ccc(C)cc2)cc1
InChIKey: DSMAVTVWNCPIIP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.52, ALogP 5.28, HBA 5, HBD 1, PSA 73.58, QED 0.4
Compound (SMILES): COc1ccc(C(Cc2cc(-c3ccc(C)cc3)n(-c3ccc(OC)cc3)n2)C(=O)O)cc1
InChIKey: LLSVTIBNUFEMSS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.52, ALogP 5.28, HBA 5, HBD 1, PSA 73.58, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(C)cc2)cc1
InChIKey: JBIFXUXIOBJITA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.52, ALogP 5.58, HBA 4, HBD 1, PSA 64.35, QED 0.42
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(N)c(Cl)cc1NC(=O)N2
InChIKey: FHVFQSQNAWOJBQ-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 372.77, ALogP 2.56, HBA 7, HBD 3, PSA 135.18, QED 0.48
Compound (SMILES): CN(C)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OC/C=C\CO2
InChIKey: GRXFZNCHQKGOHJ-ARJAWSKDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.83, ALogP 3.04, HBA 7, HBD 2, PSA 112.4, QED 0.71
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1
InChIKey: ZAONITGOCFCVSG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.52, ALogP 5.58, HBA 4, HBD 1, PSA 64.35, QED 0.42
Compound (SMILES): COc1ccc(-n2nc(CC(C(=O)O)c3ccccc3)cc2-c2ccc(C)cc2)cc1
InChIKey: AJZJWUXUPSJUGO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.49, ALogP 5.27, HBA 4, HBD 1, PSA 64.35, QED 0.45
Compound (SMILES): CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OC/C=C\CO2
InChIKey: NKNMSTDMAMXLJV-IHWYPQMZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.8, ALogP 3.01, HBA 7, HBD 3, PSA 121.19, QED 0.64
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(N(CCO)CCO)c(Cl)cc1NC(=O)N2
InChIKey: QQSHLOWMJSZWRH-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.88, ALogP 1.76, HBA 9, HBD 4, PSA 152.86, QED 0.49
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(NCCO)c(Cl)cc1NC(=O)N2
InChIKey: AOFGPISKZVWVKQ-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.83, ALogP 2.38, HBA 8, HBD 4, PSA 141.42, QED 0.56
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: GDHJDYRMBSEWGE-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.91, ALogP 4.04, HBA 9, HBD 3, PSA 134.08, QED 0.49
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(NC(=O)c3ccncc3)c(Cl)cc1NC(=O)N2
InChIKey: IVOYMCWHZZGCMC-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.87, ALogP 3.62, HBA 8, HBD 3, PSA 151.15, QED 0.47
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(NC(=O)c3ccnc(Cl)c3)c(Cl)cc1NC(=O)N2
InChIKey: GEVVXEYRGFQMOT-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.31, ALogP 4.27, HBA 8, HBD 3, PSA 151.15, QED 0.34
Compound (SMILES): O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21
InChIKey: ILNRQFBVVQUOLP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: IC50 = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 411.87, ALogP 4.76, HBA 5, HBD 2, PSA 84.22, QED 0.5
Compound (SMILES): C[C@H](N)C(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OC/C=C\CO2
InChIKey: BEDVLUBCZFHNBK-ZMWSMAPVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.85, ALogP 2.26, HBA 8, HBD 4, PSA 164.28, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YIJUONPYGCRHKN-ABEFWYBGSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1421.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)Nn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: SSZOZAPFWIJPDL-MDKUUQCZSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1090.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: RYMJOZNLCUTBDD-WAUAYAJRSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 2034.24
Compound (SMILES): CC(=O)N1CCC(N2CCCCC2)CC1
InChIKey: WHMKCPLXYMZHKP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: IC50 = 29940 nM (pChEMBL 4.519999980926514)
Descriptors: MW 210.32, ALogP 1.48, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCC(N2CCCCC2)CC1
InChIKey: XONKDEWXBLHUJH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 322.45, ALogP 3.93, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc(CN2CCC(N3CCCCC3)CC2)cc1
InChIKey: XJYLZLHTPACMIL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 272.44, ALogP 3.45, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(N1CCC(N2CCCCC2)CC1)C(F)(F)F
InChIKey: DQAGGGYIGDZVEV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: IC50 = 18080 nM (pChEMBL 4.739999771118164)
Descriptors: MW 264.29, ALogP 2.03, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): c1ccc(OCCCN2CCC(N3CCCCC3)CC2)cc1
InChIKey: GCJKCPQHXFIKIF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: IC50 = 19520 nM (pChEMBL 4.710000038146973)
Descriptors: MW 302.46, ALogP 3.41, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(NC(=O)OCCN3CCOCC3)c(Cl)cc1NC(=O)N2
InChIKey: DGLVFUGIKGSLJR-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.94, ALogP 2.85, HBA 10, HBD 3, PSA 159.96, QED 0.5
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(N3CCOC3=O)c(Cl)cc1NC(=O)N2
InChIKey: PJOPCEQAEVVOJK-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.82, ALogP 2.93, HBA 8, HBD 2, PSA 138.7, QED 0.64
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(O)c(Cl)cc1NC(=O)N2
InChIKey: DONZNBORCKZUAE-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 373.76, ALogP 2.68, HBA 7, HBD 3, PSA 129.39, QED 0.48
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: VFJZMZOLQVZHNE-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.81, ALogP 2.34, HBA 8, HBD 3, PSA 138.62, QED 0.65
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: AWESKFLBKWCWAT-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.84, ALogP 2.73, HBA 8, HBD 3, PSA 138.62, QED 0.5
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(OCCN3CCOCC3)c(Cl)cc1NC(=O)N2
InChIKey: POANVRKYMQAYOV-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.92, ALogP 2.68, HBA 9, HBD 2, PSA 130.86, QED 0.63
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(OCCCN3CCOCC3)c(Cl)cc1NC(=O)N2
InChIKey: IDPPCTVUQPDPFF-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 500.94, ALogP 3.07, HBA 9, HBD 2, PSA 130.86, QED 0.47
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(OC(=O)N3CCC(N4CCCCC4)CC3)c(Cl)cc1NC(=O)N2
InChIKey: SSFMBTNLACBEBB-PLNGDYQASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 568.03, ALogP 4.42, HBA 9, HBD 2, PSA 141.94, QED 0.5
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(N)c(Cl)cc1NC(=O)N2
InChIKey: ZYOKVCQQKXCGFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.79, ALogP 2.78, HBA 7, HBD 3, PSA 135.18, QED 0.6
Compound (SMILES): CN(C)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCO2
InChIKey: DMUPCNIZEPPYDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.84, ALogP 3.26, HBA 7, HBD 2, PSA 112.4, QED 0.75
Compound (SMILES): CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCO2
InChIKey: YFCPSQZZKYAUKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.82, ALogP 3.24, HBA 7, HBD 3, PSA 121.19, QED 0.69
Compound (SMILES): CCN(CC)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCO2
InChIKey: NKOIQIIJJUFFDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.9, ALogP 4.04, HBA 7, HBD 2, PSA 112.4, QED 0.75
Compound (SMILES): CCNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCO2
InChIKey: CDIBSJOCZFPTPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.84, ALogP 3.63, HBA 7, HBD 3, PSA 121.19, QED 0.7
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NC(=O)c3ccncc3)c(Cl)cc1NC(=O)N2
InChIKey: PHFAZVKMTANTJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.88, ALogP 3.84, HBA 8, HBD 3, PSA 151.15, QED 0.5
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NC(=O)c3ccnc(Cl)c3)c(Cl)cc1NC(=O)N2
InChIKey: XDFNHGXLCPACQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.33, ALogP 4.5, HBA 8, HBD 3, PSA 151.15, QED 0.42
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NC(=O)OCCN3CCOCC3)c(Cl)cc1NC(=O)N2
InChIKey: UYTHDWYPFWOGTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.96, ALogP 3.08, HBA 10, HBD 3, PSA 159.96, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(N3CCOC3=O)c(Cl)cc1NC(=O)N2
InChIKey: ISEWRDCISCQEME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.84, ALogP 3.15, HBA 8, HBD 2, PSA 138.7, QED 0.68
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(O)c(Cl)cc1NC(=O)N2
InChIKey: LBIUHSYVFSGYOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 375.77, ALogP 2.9, HBA 7, HBD 3, PSA 129.39, QED 0.6
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(P(=O)(O)O)c(Cl)cc1NC(=O)N2
InChIKey: ZYCNXNPOBIAGRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.75, ALogP 2, HBA 7, HBD 4, PSA 166.69, QED 0.49
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: CVQZHNFIQZOEEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.83, ALogP 2.57, HBA 8, HBD 3, PSA 138.62, QED 0.69
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: NMCGYGMTZYYDEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.63
Compound (SMILES): COCCCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCO2
InChIKey: MHOOEUPGPCBQLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.88, ALogP 3.61, HBA 8, HBD 2, PSA 127.62, QED 0.66
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(OCCCN3CCOCC3)c(Cl)cc1NC(=O)N2
InChIKey: MAZUISMAJZQMDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.96, ALogP 3.3, HBA 9, HBD 2, PSA 130.86, QED 0.59
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(OC(=O)N3CCC(N4CCCCC4)CC3)c(Cl)cc1NC(=O)N2
InChIKey: RLSXFLSACOHPEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.05, ALogP 4.65, HBA 9, HBD 2, PSA 141.94, QED 0.53
Compound (SMILES): CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: UIXNXUGFCVCULW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 390.47, ALogP 4.09, HBA 6, HBD 1, PSA 58.35, QED 0.54
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCCO)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: AKZDXZJVUKJRRT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 406.47, ALogP 3.06, HBA 7, HBD 2, PSA 78.58, QED 0.49
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC4CC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: IAFVOWKKCMRQKD-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 402.48, ALogP 4.23, HBA 6, HBD 1, PSA 58.35, QED 0.52
Compound (SMILES): COCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: IJZHLAORTDJHEU-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 420.49, ALogP 3.72, HBA 7, HBD 1, PSA 67.58, QED 0.44
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCCCO)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: YIWVEDZKTJZXNV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 420.49, ALogP 3.45, HBA 7, HBD 2, PSA 78.58, QED 0.43
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCC4CC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: GQZVIHBLRZQEEV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 416.5, ALogP 4.48, HBA 6, HBD 1, PSA 58.35, QED 0.48
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC4CCC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: CYRCKQIARKMPCT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 416.5, ALogP 4.62, HBA 6, HBD 1, PSA 58.35, QED 0.5
Compound (SMILES): CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: LYORYXQCPXHWQG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 418.52, ALogP 4.87, HBA 6, HBD 1, PSA 58.35, QED 0.41
Compound (SMILES): COCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: XZIFPNGYBYCPEQ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 434.52, ALogP 4.11, HBA 7, HBD 1, PSA 67.58, QED 0.4
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC4CCCC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: CZSWJDCPUDLFCC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 430.53, ALogP 5.01, HBA 6, HBD 1, PSA 58.35, QED 0.47
Compound (SMILES): CCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: WRBFTCIWHYSJLD-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 432.55, ALogP 5.26, HBA 6, HBD 1, PSA 58.35, QED 0.37
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC4CCCCC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: XOFCECRXLYMPDH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 444.56, ALogP 5.4, HBA 6, HBD 1, PSA 58.35, QED 0.43
Compound (SMILES): CCCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: RDTAVBQNSLUERJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 446.57, ALogP 5.65, HBA 6, HBD 1, PSA 58.35, QED 0.32
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4ccccc4F)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: DUIKAMVHIYZMQU-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 470.53, ALogP 5.41, HBA 6, HBD 1, PSA 58.35, QED 0.34
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4cccc(F)c4F)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: GANRXNCUNQWBTK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 488.52, ALogP 5.55, HBA 6, HBD 1, PSA 58.35, QED 0.33
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4ccc(F)cc4F)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: RYAUKJBPYVTWGW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 488.52, ALogP 5.55, HBA 6, HBD 1, PSA 58.35, QED 0.33
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4cc(F)ccc4F)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: YWNRPWGWJNOQBS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 488.52, ALogP 5.55, HBA 6, HBD 1, PSA 58.35, QED 0.33
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4c(F)cccc4F)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: ZWUZOXXCKDFNPP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 488.52, ALogP 5.55, HBA 6, HBD 1, PSA 58.35, QED 0.33
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4ccccc4Cl)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: WBPUOCXUCMBUTE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 486.98, ALogP 5.92, HBA 6, HBD 1, PSA 58.35, QED 0.31
Compound (SMILES): Cc1ccccc1CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: UYBHQQUKDOMTTD-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 466.56, ALogP 5.58, HBA 6, HBD 1, PSA 58.35, QED 0.34
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4cccc(F)c4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: DBFOUULXHFMONW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 470.53, ALogP 5.41, HBA 6, HBD 1, PSA 58.35, QED 0.34
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4ccc(F)c(F)c4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: XVZSNTPLIZZMEO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 488.52, ALogP 5.55, HBA 6, HBD 1, PSA 58.35, QED 0.33
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4cc(F)cc(F)c4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: ZTHUFOUBZNJZBB-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 488.52, ALogP 5.55, HBA 6, HBD 1, PSA 58.35, QED 0.33