lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: TWOOCLLLACQULH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 458.56, ALogP 4.34, HBA 5, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: HIPZERUQFQVVJB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 458.56, ALogP 4.34, HBA 5, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: IVAAOBDQWJWBPB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.56, ALogP 4.34, HBA 5, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: KYQRTKYBRBAQFR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.59, ALogP 4.35, HBA 6, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC)cc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: SQFMGRZZHHSOMM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 488.59, ALogP 4.35, HBA 6, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)ccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: SFBWDTVAJBEHQM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 488.59, ALogP 4.35, HBA 6, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)cccc2OC)cc1
InChIKey: HZDANIVXSVGXLQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 488.59, ALogP 4.35, HBA 6, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: SQTIAXOMFTYLLF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 99.2 nM (pChEMBL 7)
Descriptors: MW 502.57, ALogP 4.04, HBA 6, HBD 3, PSA 111.21, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: FLRITYWVZHMTPW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.57, ALogP 4.04, HBA 6, HBD 3, PSA 111.21, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: IJNIQYINMSGIPS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using chromogenic substrate S2302 by dixon plot analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 474.56, ALogP 4.05, HBA 6, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: MGABIFOFXDSGGN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.56, ALogP 4.05, HBA 6, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: FDJCYWIYECMFRV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.56, ALogP 4.05, HBA 6, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(F)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: CHRYNXPGERTZAF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 476.55, ALogP 4.48, HBA 5, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OCC(=O)O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: RWIOSKPFGYUKLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 532.6, ALogP 3.81, HBA 7, HBD 3, PSA 120.44, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OCCO)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: VGWZNBYCFHUGJL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 518.61, ALogP 3.71, HBA 7, HBD 3, PSA 103.37, QED 0.4
Compound (SMILES): CSc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: VNXJNBBEZSSHBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 490.63, ALogP 4.76, HBA 6, HBD 3, PSA 84.91, QED 0.34
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(O)cc3)cc2)CC1
InChIKey: MVBIRTPZDAZZLQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 6143 nM (pChEMBL 5.210000038146973)
Descriptors: MW 460.53, ALogP 3.74, HBA 6, HBD 4, PSA 105.14, QED 0.43
Compound (SMILES): CC1c2c([nH]c3ccccc23)CC2CCN(C)CC21
InChIKey: KARXQSPPWLLSFH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 254.38, ALogP 3.4, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CC1c2c([nH]c3cccc(Cl)c23)CC2CCN(C)CC21
InChIKey: WSIMKDRRKSGKNF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 288.82, ALogP 4.05, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CC1c2c([nH]c3ccc(Cl)cc23)CC2CCN(C)CC21
InChIKey: HSELXWOXZVCNKH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 288.82, ALogP 4.05, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CC1c2c([nH]c3c(Cl)cccc23)CC2CCN(C)CC21
InChIKey: VEUXYGZLUPKDJO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.82, ALogP 4.05, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(C)CC21
InChIKey: BJYHYLQKUMWFQA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.37, ALogP 4.41, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CC1c2c([nH]c3cc(C(F)(F)F)ccc23)CC2CCN(C)CC21
InChIKey: MESIYASLBXNTIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.37, ALogP 4.41, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)C(C)C1CN(C)CCC1C3
InChIKey: WWOFBJFAEQLWSA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.4, ALogP 3.7, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C(C)C1CN(C)CCC1C3
InChIKey: CMJIUAWGDXZMDY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.4, ALogP 3.4, HBA 2, HBD 1, PSA 28.26, QED 0.87
Compound (SMILES): CC1c2c([nH]c3ccc(NCS(N)(=O)=O)cc23)CC2CCN(C)CC21
InChIKey: BVICSNQLCGMLKS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.5, ALogP 2.05, HBA 4, HBD 3, PSA 91.22, QED 0.78
Compound (SMILES): CC1c2c([nH]c3cc(Cl)c(Cl)cc23)CC2CCN(C)CC21
InChIKey: UEAKXCHESFVOJA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.27, ALogP 4.7, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(Cc3ccccc3)CC21
InChIKey: AJMLLQGJLSFTSX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 398.47, ALogP 5.98, HBA 1, HBD 1, PSA 19.03, QED 0.56
Compound (SMILES): CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCc3ccccc3)CC21
InChIKey: MEFBNOXISJBUAP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.5, ALogP 6.03, HBA 1, HBD 1, PSA 19.03, QED 0.56
Compound (SMILES): CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CC3CCCCO3)CC21
InChIKey: RWRVBLQXKOJFGU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 406.49, ALogP 5.35, HBA 2, HBD 1, PSA 28.26, QED 0.73
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3)C[C@@H]21
InChIKey: OQOGMEFNRHFVDB-GPMSIDNRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.51, ALogP 4.12, HBA 3, HBD 1, PSA 31.5, QED 0.81
Compound (SMILES): CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(C(=O)C3CCOC3)CC21
InChIKey: KCGXXRBMPRXFSA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.45, ALogP 4.35, HBA 2, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(C(=O)c3ccccc3)CC21
InChIKey: MSNQMTTUFQUCKG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.45, ALogP 5.62, HBA 1, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCCCC3)C[C@@H]21
InChIKey: MPXJADGXPKIMSX-MBOZVWFJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.54, ALogP 5.27, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCN3CCOCC3)CC21
InChIKey: OQOGMEFNRHFVDB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.51, ALogP 4.12, HBA 3, HBD 1, PSA 31.5, QED 0.81
Compound (SMILES): C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21
InChIKey: OQOGMEFNRHFVDB-BXWFABGCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.51, ALogP 4.12, HBA 3, HBD 1, PSA 31.5, QED 0.81
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3=O)C[C@@H]21
InChIKey: YFWHVNXTRQFUSK-IIDMSEBBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.49, ALogP 3.64, HBA 3, HBD 1, PSA 48.57, QED 0.8
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3CCOCC3)C[C@@H]21
InChIKey: ZJWXPPLSZFSNGB-WRWLIDTKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.52, ALogP 5.6, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3CCOCC3)C[C@@H]21
InChIKey: VGWOOKCYUNUQRH-HGHGUNKESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.55, ALogP 5.99, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCCC3CCOCC3)C[C@@H]21
InChIKey: ZMARPWJFINEXBX-SFGWALBWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in Jurkat cells co-expressing apoaequorin assessed as inhibition of MCH-induced calcium mobilization by aequorin bioluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.57, ALogP 6.38, HBA 2, HBD 1, PSA 28.26, QED 0.54
Compound (SMILES): O=Cc1ccc(-c2cccs2)cc1
InChIKey: UECDQUOWFRTJOH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.25, ALogP 3.23, HBA 2, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): NCc1csc2ccccc12
InChIKey: WHTPXNOFEHTZAD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 163.24, ALogP 2.36, HBA 2, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): NCc1ccc2sccc2c1
InChIKey: QUXRGPGYJFNJAG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 163.25, ALogP 2.36, HBA 2, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): Brc1cccc2[nH]ccc12
InChIKey: GRJZJFUBQYULKL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): N#Cc1ccc(C=O)cc1
InChIKey: WZWIQYMTQZCSKI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 131.13, ALogP 1.37, HBA 2, HBD 0, PSA 40.86, QED 0.54
Compound (SMILES): N#Cc1c(Cl)cccc1OCC(F)(F)F
InChIKey: ANRPQZQUIMIRBS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.59, ALogP 3.15, HBA 2, HBD 0, PSA 33.02, QED 0.79
Compound (SMILES): Nc1c(C2=NCCN2)cnn1-c1cc(Cl)cc(Cl)c1
InChIKey: ILQYINMEMUEGJD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzipain assessed as reduction in enzymatic activity using Z-FR-AMC fluorogenic peptide substrate incubated for 45 mins by spectrophotometry analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 296.16, ALogP 2.11, HBA 5, HBD 2, PSA 68.23, QED 0.89
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(F)cc3)cc2)CC1
InChIKey: IFVIZWYRFUIABK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 462.53, ALogP 4.18, HBA 5, HBD 3, PSA 84.91, QED 0.5
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIKey: ULHUUOHCIFXEHX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 478.98, ALogP 4.69, HBA 5, HBD 3, PSA 84.91, QED 0.46
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(Br)cc3)cc2)CC1
InChIKey: QJRVTOAGABTZME-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 523.43, ALogP 4.8, HBA 5, HBD 3, PSA 84.91, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)s1
InChIKey: ROLMZNDAOWOYJK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 480.59, ALogP 4.11, HBA 7, HBD 3, PSA 94.14, QED 0.46
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(Cl)s3)cc2)CC1
InChIKey: XXKHAVBPASXEKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.01, ALogP 4.75, HBA 6, HBD 3, PSA 84.91, QED 0.45
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(Br)s3)cc2)CC1
InChIKey: YCUUQZKLXRKPMO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 529.46, ALogP 4.86, HBA 6, HBD 3, PSA 84.91, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: IOUMBCGOXOKZAE-CLIYFGAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 650.69, ALogP 1.61, HBA 11, HBD 6, PSA 190.36, QED 0.2
Compound (SMILES): CCCCCC(c1cc(Br)c(O)cc1O)c1cc(Br)c(O)cc1O
InChIKey: WDLCLSHTYAOPDQ-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.16, ALogP 5.75, HBA 4, HBD 4, PSA 80.92, QED 0.41
Compound (SMILES): Oc1ccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)cc1
InChIKey: WDTFLUBJKIQEJJ-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 482.12, ALogP 4.92, HBA 5, HBD 5, PSA 101.15, QED 0.34
Compound (SMILES): Oc1cc(O)c(C(c2cc(Br)c(O)cc2O)c2c(Cl)cccc2Cl)cc1Br
InChIKey: FXVGJORNNXWQIL-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 535.02, ALogP 6.52, HBA 4, HBD 4, PSA 80.92, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)c1
InChIKey: GVPFJFOFGFDIBN-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 511.12, ALogP 5.12, HBA 6, HBD 4, PSA 124.06, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)cc1
InChIKey: BHVHJSYIIJRWKC-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 511.12, ALogP 5.12, HBA 6, HBD 4, PSA 124.06, QED 0.22
Compound (SMILES): CCCCCC(c1ccc(O)cc1O)c1cc(Br)c(O)cc1O
InChIKey: QEZDOEXLTZNSKA-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 381.27, ALogP 4.98, HBA 4, HBD 4, PSA 80.92, QED 0.53
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)cc1
InChIKey: CNTUMGUCPXXURE-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 403.23, ALogP 4.16, HBA 5, HBD 5, PSA 101.15, QED 0.42
Compound (SMILES): Oc1ccc(C(c2cc(Br)c(O)cc2O)c2c(Cl)cccc2Cl)c(O)c1
InChIKey: QDBPNHJIRGPJLU-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 456.12, ALogP 5.76, HBA 4, HBD 4, PSA 80.92, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(C(c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)c1
InChIKey: ZLFKMBNDKLPUSU-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 432.23, ALogP 4.36, HBA 6, HBD 4, PSA 124.06, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)cc1
InChIKey: JVHQYPMCINMMEJ-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase after 30 mins
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 432.23, ALogP 4.36, HBA 6, HBD 4, PSA 124.06, QED 0.28
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)cn1
InChIKey: IINJMWYMLCBENL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.38, ALogP 1.96, HBA 7, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12
InChIKey: UKMNXWVOVNJJBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.39, ALogP 3.22, HBA 5, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cn[nH]c5)nn34)cccc12
InChIKey: RGVACZKFSZOGGW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.35, ALogP 1.95, HBA 6, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cnn(CCO)c5)nn34)cccc12
InChIKey: CKBUPWDGXKTEFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.4, ALogP 1.41, HBA 8, HBD 2, PSA 113.99, QED 0.47
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cnn(C6CCNCC6)c5)nn34)cccc12
InChIKey: KDAUSEFTWDPYOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.48, ALogP 2.34, HBA 8, HBD 2, PSA 105.79, QED 0.46
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(N5CCCC5)nn34)cccc12
InChIKey: VZXIWLYXYXMRFO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.39, ALogP 2.16, HBA 6, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(N5CCCCC5)nn34)cccc12
InChIKey: ZLUHAKANEOYBRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.42, ALogP 2.55, HBA 6, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccsc5)nn34)cccc12
InChIKey: PXGMSJAGIPJNCA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.41, ALogP 3.29, HBA 6, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccnc5)nn34)cccc12
InChIKey: PPXVCOFUDPKTMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.37, ALogP 2.62, HBA 6, HBD 1, PSA 88.83, QED 0.54
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5csc6ccccc56)nn34)cccc12
InChIKey: ZXMVSFGGFLYRRC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.47, ALogP 4.44, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): Cc1ccccc1-c1ccc2nnc(Cc3cccc4c(=O)[nH]ccc34)n2n1
InChIKey: WUWCPRSNWXJYKA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 367.41, ALogP 3.53, HBA 5, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5Cl)nn34)cccc12
InChIKey: ZAUOZAAQNJYUSJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.83, ALogP 3.88, HBA 5, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccc(Cl)c5)nn34)cccc12
InChIKey: BKHHUIZXAUHVMN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.83, ALogP 3.88, HBA 5, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc12
InChIKey: SHECEFGNTVNGNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.38, ALogP 3.36, HBA 5, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccc([N+](=O)[O-])c5)nn34)cccc12
InChIKey: GLODZOHRYMKMAZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.38, ALogP 3.13, HBA 7, HBD 1, PSA 119.08, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)c1
InChIKey: BGANNJJIGKGAJT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.4, ALogP 3.1, HBA 6, HBD 1, PSA 99.73, QED 0.52
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccc(O)c5)nn34)cccc12
InChIKey: ZIBNQGIKJJJILW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.38, ALogP 2.93, HBA 6, HBD 2, PSA 96.17, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)c1
InChIKey: RIXYNECEPINOTR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.41, ALogP 3.23, HBA 6, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): Cn1ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2c1=O
InChIKey: HKEFLAGBYCVHCM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 385.4, ALogP 3.37, HBA 6, HBD 0, PSA 65.08, QED 0.48
Compound (SMILES): CCn1ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2c1=O
InChIKey: LCJUQZBWHYTVRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.43, ALogP 3.86, HBA 6, HBD 0, PSA 65.08, QED 0.46
Compound (SMILES): NC(=O)c1ccc2[nH]cc(-c3cccc(O)c3)c2c1
InChIKey: XBGHGUGFJFWTAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.64, HBA 2, HBD 3, PSA 79.11, QED 0.66
Compound (SMILES): O=C1NC(=O)c2cc3c(-c4cccc(O)c4)c[nH]c3cc21
InChIKey: GXANGPSTEUHEEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 278.27, ALogP 2.42, HBA 3, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): O=C1NC(=O)c2cc(Nc3cccc(O)c3)c(Nc3cccc(O)c3)cc21
InChIKey: VBXMMKOVEQTSID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.36, ALogP 3.47, HBA 6, HBD 5, PSA 110.69, QED 0.46
Compound (SMILES): O=C1NC(=O)c2cc(Nc3cccc(O)c3)c(Nc3ccccc3)cc21
InChIKey: JZUCYMSNLMXCKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 345.36, ALogP 3.76, HBA 5, HBD 4, PSA 90.46, QED 0.54
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(Nc3cccc(O)c3)c(Nc3ccccc3)cc12
InChIKey: VGYRNENCHYJBJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 360.37, ALogP 3.41, HBA 5, HBD 5, PSA 110.01, QED 0.38
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(Nc3cccc(O)c3)c(Nc3cccc(O)c3)cc12
InChIKey: YMDDDFHRBBCGOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.37, ALogP 3.11, HBA 6, HBD 6, PSA 130.24, QED 0.32
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(cc2Cl)C(=O)NC3=O)c1)c1cccc(Cl)c1
InChIKey: KABJVMJWLHOYFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 426.26, ALogP 4.87, HBA 4, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(cc2Cl)C(=O)NC3=O)c1)c1cccc(Br)c1
InChIKey: UZTAAWAQVIBPOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.71, ALogP 4.98, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(cc2Cl)C(=O)NC3=O)c1)c1cccc(I)c1
InChIKey: NQTHPBZIGQQCGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.71, ALogP 4.82, HBA 4, HBD 3, PSA 87.3, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Nc2cc3c(cc2Cl)C(=O)NC3=O)c1)c1cccc(C(F)(F)F)c1
InChIKey: LMWCSKRGOYUZCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant his6-tagged B-Raf expressed in Sf9 cells assessed as inhibition of MEK1 phosphorylation after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.81, ALogP 5.24, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): CCCCCCCCN1SCCC1=O
InChIKey: AVGVFDSUDIUXEU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL assessed as [3H]oleoylglycerol hydrolysis after 10 mins by liquid scintillation counting
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 215.36, ALogP 3.23, HBA 2, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): CCCCCCCCn1sc2ccccc2c1=O
InChIKey: WVGPLHUTLSZSGX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat N-terminal histidine tagged MAGL expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells preincubated for 10 mins followed by 2-OG substrate addition after 10 mins by LC/MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 263.41, ALogP 4.42, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): O=c1c2ccccc2sn1Cc1ccc(-c2ccccc2)cc1
InChIKey: FHROBWGUVPLIEO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL assessed as [3H]oleoylglycerol hydrolysis after 10 mins by liquid scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 317.41, ALogP 4.78, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): CCCCCCCCn1oc2ccccc2c1=O
InChIKey: QNQKKJGEYQECBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counting
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.34, ALogP 3.96, HBA 3, HBD 0, PSA 35.14, QED 0.69
Compound (SMILES): CCCCCCCCOc1noc2ccccc12
InChIKey: QFZXDEJEOQSSAC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL assessed as [3H]oleoylglycerol hydrolysis after 10 mins by liquid scintillation counting
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 247.34, ALogP 4.57, HBA 3, HBD 0, PSA 35.26, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6ccccc6n5)ccc43)cc2)cn1
InChIKey: CFYSRLSRJHAWDX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 659.85, ALogP 9.43, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cnc6ccccc6n5)ccc43)cc2)cn1
InChIKey: VILIXWVCAGLOCT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 660.84, ALogP 8.83, HBA 8, HBD 1, PSA 99.36, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6cc(F)ccc6n5)ccc43)cc2)cn1
InChIKey: ZCLRNMGXXISXBG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 677.84, ALogP 9.57, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6ccc(F)cc6n5)ccc43)cc2)cn1
InChIKey: NYMDWHNSBRZCCH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 677.84, ALogP 9.57, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6cc(C)ccc6n5)ccc43)cc2)cn1
InChIKey: JIIIXMIQTKYOKR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 673.88, ALogP 9.74, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cn6ccccc6n5)ccc43)cc2)cn1
InChIKey: HLYCGSYGOOHELT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 648.83, ALogP 8.53, HBA 8, HBD 1, PSA 90.88, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc6ccccc6[nH]5)ccc43)cc2)cn1
InChIKey: RNNNYOOHLXYBRY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 647.84, ALogP 9.36, HBA 6, HBD 2, PSA 89.37, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncccc5C)ccc43)cc2)cn1
InChIKey: COAQRGYDJFLOJB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)ccn5)ccc43)cc2)cn1
InChIKey: LRSJXPMSXKGEGX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: WMWGEXYVYKDABP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): CC/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1
InChIKey: VRTIPIUNHQTBEU-JVOXIWMLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5HT2B receptor expressed in cos-7 cells assessed as [3H]5-HT uptake after 120 mins
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 272.35, ALogP 2.67, HBA 3, HBD 1, PSA 41.57, QED 0.84