lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc3ccoc23)C1
InChIKey: GISUIIBROMOYGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for the inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor, expressed in cloned CHO cells.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 271.4, ALogP 4.41, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(=O)O
InChIKey: LTRFXCQZLSSSPG-UBFHEZILSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 451.59, ALogP 1.54, HBA 5, HBD 5, PSA 124.6, QED 0.29
Compound (SMILES): CCOC(=O)c1cc2c(C)cccc2n1Cc1cccc(C(=N)N)c1
InChIKey: IQXHWRVIQNHBNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.41, ALogP 3.46, HBA 4, HBD 2, PSA 81.1, QED 0.43
Compound (SMILES): C#CCN(Cc1ccc2nc(C(N)=O)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PHSPYUDMGUNGMY-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 522.95, ALogP 2.67, HBA 6, HBD 4, PSA 162.92, QED 0.28
Compound (SMILES): COc1cccc2c1ccn2CC(C)N
InChIKey: RMVMBPYOHHFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 204.27, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.83
Compound (SMILES): COc1ccc2c(ccn2CC(C)N)c1
InChIKey: PGZNJNNSWDHHNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 204.27, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.83
Compound (SMILES): N#Cc1cnc2cc3[nH]cnc3cc2c1Nc1ccc(Cl)cc1Br
InChIKey: HPLLRNBZLOBRJZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 398.65, ALogP 5.14, HBA 4, HBD 2, PSA 77.39, QED 0.49
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)cc(OC)c1OC
InChIKey: UKOIZHVRMHBXCU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.55, ALogP 3.56, HBA 10, HBD 1, PSA 106.69, QED 0.4
Compound (SMILES): COc1cc(NC(=O)C2CCCC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: NEMKRNRSIHZCJI-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.99, ALogP 4.48, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3ccnc4ccccc34)cc3c(O)cccc32)c1
InChIKey: YKXAYLXFMCAUKY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.51, ALogP 4.16, HBA 5, HBD 4, PSA 117.02, QED 0.23
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3ccccn3)cc3c(O)cccc32)c1
InChIKey: GUYLTCHTLBVMEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 3327 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.45, ALogP 3, HBA 5, HBD 4, PSA 117.02, QED 0.29
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1ccc(O)cc1)n2Cc1cccc(C(=N)N)c1
InChIKey: OSENNZKTSMDXMN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1608 nM (pChEMBL 5.789999961853027)
Descriptors: MW 412.49, ALogP 3.92, HBA 4, HBD 4, PSA 104.13, QED 0.28
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: NZLGLBUAUMORQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 387.45, ALogP 3.79, HBA 5, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c1
InChIKey: QZNNCWRNJVXQIQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.52, ALogP 3.85, HBA 8, HBD 1, PSA 88.23, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(-c4ccccc4)c3O)cc2c1
InChIKey: SJOGQFLRNCUNDK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.28, ALogP 5.25, HBA 2, HBD 4, PSA 85.89, QED 0.28
Compound (SMILES): N=C(N)c1cccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: YXQJODBQAGBTBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 463.52, ALogP 2.42, HBA 6, HBD 4, PSA 160.72, QED 0.33
Compound (SMILES): CC(C)COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: DRBDYXKBIAJROO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 549.65, ALogP 3.46, HBA 7, HBD 4, PSA 169.95, QED 0.22
Compound (SMILES): CCCCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: IIRYNZRJFKSVLC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.65, ALogP 3.6, HBA 7, HBD 4, PSA 169.95, QED 0.16
Compound (SMILES): CCCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: IJALRHZKJAEHPZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 535.63, ALogP 3.21, HBA 7, HBD 4, PSA 169.95, QED 0.18
Compound (SMILES): COC(=O)c1c(C)c2ccccc2n1Cc1cccc(C(=N)N)c1
InChIKey: KDEMLAVPXDAENN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 321.38, ALogP 3.07, HBA 4, HBD 2, PSA 81.1, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1Cc1cccc(C(=N)N)c1
InChIKey: HUTRCTKIOGPGAG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 321.38, ALogP 3.15, HBA 4, HBD 2, PSA 81.1, QED 0.43
Compound (SMILES): C#CCN(Cc1ccc2nc(OC)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: SKTNHZBKURQHIS-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.95, ALogP 3.58, HBA 6, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): C#CCN(Cc1ccc2nc(Cl)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: CPQYZNBTFDOYBS-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 532.36, ALogP 4.37, HBA 5, HBD 3, PSA 119.83, QED 0.26
Compound (SMILES): C#CCN(Cc1ccc2nc(CF)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: NAKFYEALFDBYDF-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.94, ALogP 4.05, HBA 5, HBD 3, PSA 119.83, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(Br)cc1Cl
InChIKey: HKDZUPNWXCXSMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 541.84, ALogP 4.96, HBA 8, HBD 1, PSA 88.23, QED 0.37
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)cc2c1
InChIKey: YBSXFYTXULBNOE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 330.19, ALogP 3.59, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): CCN(Cc1ccc2nccc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.O=CO
InChIKey: KVQBFKTVXLSHLR-BOXHHOBZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 469.93, ALogP 3.96, HBA 5, HBD 3, PSA 119.83, QED 0.41
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCCNc3cccc4ccccc34)cc3c(O)cccc32)c1
InChIKey: KKPAJDHNRKNUIT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 477.57, ALogP 4.67, HBA 5, HBD 5, PSA 116.16, QED 0.13
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc3ccoc23)[C@@H]1C
InChIKey: BIWLJQPOPQOPKB-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for the inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor, expressed in cloned CHO cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 285.43, ALogP 4.97, HBA 2, HBD 0, PSA 16.38, QED 0.77
Compound (SMILES): c1cc(-c2cnc3c(-c4ccsc4)cnn3c2)ccn1
InChIKey: VRHNKAXZHXPLGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 278.34, ALogP 3.52, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1ccc2c(c1)Cc1ccn(CC(C)N)c1-2
InChIKey: XVGMZJHXUIXLJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2ccc3occc3c2C1
InChIKey: NBMBMTFMWYKPHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for the inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor, expressed in cloned CHO cells.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 271.4, ALogP 4.41, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: SHJNLQSYGOOBCJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 521.6, ALogP 2.82, HBA 7, HBD 4, PSA 169.95, QED 0.25
Compound (SMILES): CC(C)OCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: CLAFTBUCTPDPBY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 535.63, ALogP 3.21, HBA 7, HBD 4, PSA 169.95, QED 0.24
Compound (SMILES): CCN(Cc1ccc2nc(N)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: CFOUPFQGKCCMHG-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.52, ALogP 2.9, HBA 7, HBD 4, PSA 155.08, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C(=O)O)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PAAUYBPWDZZJOQ-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 523.93, ALogP 3.27, HBA 6, HBD 4, PSA 157.13, QED 0.28
Compound (SMILES): CCN(Cc1ccc2nc(CO)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: XTMZVZPWKJRHTQ-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 499.95, ALogP 3.45, HBA 6, HBD 4, PSA 140.06, QED 0.31
Compound (SMILES): CO[C@H]1[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@@]1(C)O
InChIKey: IMBONAKHRALLLQ-YZGWKJHDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.34, ALogP 0.87, HBA 8, HBD 4, PSA 141.36, QED 0.48
Compound (SMILES): COC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C
InChIKey: YOKGGTHIDPCFBA-SENIWNHXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 658.77
Compound (SMILES): COC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(ccc(N(C)C)c3O)C4=O)C(=O)[C@@](C)(O)[C@H]2OC)OC(C)C(O)C1O
InChIKey: FLSKAQHICLBKFX-XWXSEMISSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 587.58, ALogP 0.44, HBA 13, HBD 5, PSA 192.52, QED 0.28
Compound (SMILES): COC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(/N=N/S(=O)(=O)c3ccc(C)cc3)[C@@](C)(O)[C@H]2OC)OC(C)C(O)C1O
InChIKey: GGHBTRSJMHGOFQ-OBTYFGFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 712.73, ALogP 2.38, HBA 14, HBD 5, PSA 231.07, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: GAVRMVQHHVMXFD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 327.39, ALogP 4.49, HBA 2, HBD 4, PSA 85.89, QED 0.33
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(C#N)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: VKKKLUOMJTTXTH-DEOSSOPVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.51, ALogP 3.1, HBA 6, HBD 3, PSA 143.62, QED 0.37
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1ccnc3ccccc13)n2Cc1cccc(C(=N)N)c1
InChIKey: SQPDVAHZKMVLQQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 447.54, ALogP 4.76, HBA 4, HBD 3, PSA 96.79, QED 0.26
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)cc(OC)c1OC
InChIKey: MHTUXBBCRHFNGZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.39, ALogP 3.75, HBA 7, HBD 2, PSA 105.08, QED 0.55
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1CC(C)N)C2
InChIKey: OTCPUISFVUWAGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): COc1cccc2c1-c1c(ccn1CC(C)N)C2
InChIKey: MHWCFEIPGFGEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc2nc(C(F)(F)F)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: WQNJFSFVXQITKT-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.92, ALogP 4.59, HBA 5, HBD 3, PSA 119.83, QED 0.32
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(F)cc12
InChIKey: CTGFDWBZMCPVED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1CC(C)N)C2(C)C
InChIKey: BVTYPXOYRUAGFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 270.38, ALogP 3.15, HBA 3, HBD 1, PSA 40.18, QED 0.93
Compound (SMILES): C#CCN(Cc1ccc2nc(CC)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: BUWYOYYEABKGMF-DEOSSOPVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 507.97, ALogP 4.14, HBA 5, HBD 3, PSA 119.83, QED 0.33
Compound (SMILES): COc1ccc(-c2cnn3cc(-c4ccncc4)cnc23)cc1
InChIKey: ZPOVCQHUDFHVQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): COc1cccc(-c2cnn3cc(-c4ccncc4)cnc23)c1
InChIKey: PWFZHVIYVPBXSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Fc1ccc(-c2cnn3cc(-c4ccncc4)cnc23)cc1Cl
InChIKey: RPIQNUCZWPLWKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.75, ALogP 4.25, HBA 4, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): COc1cccc2c1Cc1ccn(CC(C)N)c1-2
InChIKey: BFHNETWGFNWKLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(F)ccc32)CC1
InChIKey: XISRGFHXAPVIRZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.43, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-NSISKUIASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc23)cc(OC)c1OC
InChIKey: RSDRZKASGKMFLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 503.56, ALogP 3.5, HBA 10, HBD 3, PSA 129.58, QED 0.31
Compound (SMILES): N=C(N)/N=C(\N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: KAQDWUGWKGESIN-QNXFKXKFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1
Measurement: Ki = 0.226 nM (pChEMBL 9.649999618530273)
Descriptors: MW 513.6, ALogP 2.19, HBA 5, HBD 7, PSA 169, QED 0.21
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc23)c1
InChIKey: WPYJUTQUGYKHKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.54, ALogP 3.79, HBA 8, HBD 3, PSA 111.12, QED 0.38
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1ccc(N(C)C)cc1)n2Cc1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: AWIATSYKKDTKJY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 439.56, ALogP 4.28, HBA 4, HBD 3, PSA 87.14, QED 0.3
Compound (SMILES): CSc1ccc2c(c1)C(c1ccc(F)cc1)CC2N1CCN(CCN2CCN(C(C)C)C2=O)CC1
InChIKey: AYQDRJYOATYGDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 496.7, ALogP 4.89, HBA 4, HBD 0, PSA 30.03, QED 0.51
Compound (SMILES): COc1cccc2c1cc(C(=O)NC(c1ccccc1)c1ccncc1)n2Cc1cccc(C(=N)N)c1
InChIKey: OKUKUPFPZWOTSG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 489.58, ALogP 4.9, HBA 5, HBD 3, PSA 106.02, QED 0.21
Compound (SMILES): Cc1cc(COC[C@@H](N)c2ccccc2)cc(C(C)(C)C)c1
InChIKey: NXSLKADJJIQRKU-LJQANCHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 297.44, ALogP 4.51, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CC(N)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: UOKDYNBXNQDFQD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.33, ALogP 5.11, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIKey: SSASEQUXDAXXPK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 466.46, ALogP 4.63, HBA 4, HBD 4, PSA 104.13, QED 0.25
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(Br)c3O)cc2c1
InChIKey: BOMLKKNGTDVLHA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 409.08, ALogP 4.35, HBA 2, HBD 4, PSA 85.89, QED 0.37
Compound (SMILES): CN(C)C[C@@H]1C[C@@H]2c3ccccc3Cc3ccccc3N2O1
InChIKey: BTSCZNWXJQSJIE-QFBILLFUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 294.4, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c1
InChIKey: CEQOEOYCGNLAKF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.94, ALogP 4.19, HBA 8, HBD 1, PSA 88.23, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c1
InChIKey: CSHDSFYZBHILMK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.78, ALogP 4.39, HBA 5, HBD 2, PSA 86.62, QED 0.57
Compound (SMILES): CCCCCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: ZMKFPMNPEZOCGE-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 243.35, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Clc1cccc(-c2cnn3cc(-c4ccncc4)cnc23)c1
InChIKey: APMGZBKWHFSLMR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 306.76, ALogP 4.11, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Fc1ccc(-c2cnn3cc(-c4ccncc4)cnc23)cc1
InChIKey: LVLOTYIMYWLIDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 290.3, ALogP 3.6, HBA 4, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccccn4)cnc23)cc1
InChIKey: ZLKVDWDBYSJPDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: SJBNXYKTYPFRET-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 359.86, ALogP 2.94, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: JSQZLEYFOOSZPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.55, ALogP 4.83, HBA 3, HBD 3, PSA 83.9, QED 0.31
Compound (SMILES): CC(N)Cn1ccc2cc(Cl)c(F)cc21
InChIKey: CDRZAFWCPFTACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): COc1cc(C)cc(COC[C@@H](N)c2ccccc2)c1
InChIKey: FLZLQTUCOOBCJP-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 271.36, ALogP 3.22, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCCN1C(=O)c2ccccc2C1=O
InChIKey: FYYNAVTYOZPHTC-JWDFLIAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 566.72, ALogP 2.76, HBA 6, HBD 4, PSA 124.68, QED 0.16
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(F)c3)cc3c(O)cccc32)c1
InChIKey: MQWWPLRRKVLBON-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 434.45, ALogP 3.89, HBA 4, HBD 4, PSA 104.13, QED 0.27
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1cccc([N+](=O)[O-])c1)n2Cc1cccc(C(=N)N)c1
InChIKey: WTHMBUSTJLZMDE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 4.12, HBA 5, HBD 3, PSA 127.04, QED 0.17
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]c(CN5CCOCC5)nc4cc23)cc(OC)c1OC
InChIKey: XSYYWJFYCMWCAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 474.52, ALogP 3.58, HBA 9, HBD 2, PSA 117.55, QED 0.41
Compound (SMILES): CN(C)CC1C[C@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-KHMGXFTDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c(Br)cc1Cl
InChIKey: CWXPNWXLJJVHRY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.68, ALogP 5.15, HBA 5, HBD 2, PSA 86.62, QED 0.47
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(C3C4CCCC3CCC4)C2)cc1Cl
InChIKey: UHNSNEFUZARLIE-SAAHUIRJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 405.97, ALogP 4.16, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(=N)N)c1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: RBLPAYZSBANSDW-VZYDHVRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 502.62, ALogP 6.04, HBA 4, HBD 3, PSA 93.13, QED 0.17
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(NC(N)=O)c3)cc3c(O)cccc32)c1
InChIKey: KPCOGFMAXWTPAG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.51, ALogP 3.1, HBA 5, HBD 6, PSA 159.25, QED 0.19
Compound (SMILES): CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ICTQLABCGVBHMR-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 483.95, ALogP 4.27, HBA 5, HBD 3, PSA 119.83, QED 0.39
Compound (SMILES): COc1cccc2c1cc(C(=O)NCCc1ccc(O)cc1)n2Cc1cccc(C(=N)N)c1
InChIKey: XDQPYGTXENDOLI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 442.52, ALogP 3.66, HBA 5, HBD 4, PSA 113.36, QED 0.25
Compound (SMILES): COc1cc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc(OC)c1
InChIKey: IDZYCWBZDALJHR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 458.52, ALogP 3.63, HBA 6, HBD 4, PSA 122.59, QED 0.24
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1cc[n+]([O-])cc1)n2Cc1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: GLJHOUZXFAZVSO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 14480 nM (pChEMBL 4.840000152587891)
Descriptors: MW 413.48, ALogP 2.85, HBA 4, HBD 3, PSA 110.84, QED 0.2
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3ccncc3)cc3ccccc32)c1
InChIKey: NTDHKQLMPDAVDU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.55, ALogP 4.89, HBA 4, HBD 3, PSA 96.79, QED 0.24
Compound (SMILES): CCCN(CCC)C1CCc2ccc3ccoc3c2C1
InChIKey: VFZOPLQXSQRUHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for the inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor, expressed in cloned CHO cells.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 271.4, ALogP 4.41, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): Cc1cc(Br)cc(COC[C@@H](N)c2ccccc2)c1
InChIKey: DHCGJBWTTJFZGE-MRXNPFEDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.23, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(Cl)ccc1C2
InChIKey: XZJGQWAIMNQWOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 246.74, ALogP 3.06, HBA 2, HBD 1, PSA 30.95, QED 0.74
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(F)ccc1C2
InChIKey: ZVNLKYKYTUASSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 30.95, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O
InChIKey: DCCBWHQCASKYJR-NTZARQNWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 552.7, ALogP 2.37, HBA 6, HBD 4, PSA 124.68, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(SC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UYGYVMBHYSAQCO-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.6, ALogP 3.95, HBA 6, HBD 3, PSA 119.83, QED 0.26
Compound (SMILES): COCC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: FOIXWGWNBRKGHO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 509.55, ALogP 1.22, HBA 9, HBD 4, PSA 195.73, QED 0.26
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3ncnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: DAKHDZDUOATYFK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3nccc4ccccc34)cc3c(O)cccc32)c1
InChIKey: KWFXDZAMEFSMPN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.51, ALogP 4.16, HBA 5, HBD 4, PSA 117.02, QED 0.23
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(CCc2ccccc2)C1
InChIKey: UIDILJWJRJJVSD-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.96, ALogP 3.74, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)-c1c(ccn1CC(C)N)C2(C)C
InChIKey: IPIHGDDHIVDPOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 254.38, ALogP 3.45, HBA 2, HBD 1, PSA 30.95, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NCCN1CCOCC1
InChIKey: YPLVCNVMFLYOTL-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 790, ALogP 1.25, HBA 11, HBD 6, PSA 221.15, QED 0.12
Compound (SMILES): O=C(NCCN1CCN(c2cccc3ccoc23)CC1)C1CCCCC1
InChIKey: HKCRMBIUNPZIEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 355.48, ALogP 3.25, HBA 4, HBD 1, PSA 48.72, QED 0.89
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1
InChIKey: ZBCIUJVPXUPSFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-ODFWGIBRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CC1C[C@H]2c3ccccc3Oc3ccccc3[C@H]2O1
InChIKey: KUCRPWOVGMMXDP-MRJVUNAPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3Oc3ccccc3[C@H]2O1
InChIKey: KUCRPWOVGMMXDP-FDMCOVCTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NNS(=O)(=O)c3ccccc3)cc3c(O)cccc32)c1
InChIKey: OSLHQYIPTQVXCY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 463.52, ALogP 2.3, HBA 6, HBD 5, PSA 150.3, QED 0.16
Compound (SMILES): CCCN1CC[C@H]2c3c(ccc4ccoc34)CC[C@H]21
InChIKey: ASNREPVWGRJPSG-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for the inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor, expressed in cloned CHO cells.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 255.36, ALogP 3.95, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): Cc1cccc2c1cc(C(N)=O)n2Cc1cccc(C(=N)N)c1
InChIKey: KTVGWGLYHOORAU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.37, ALogP 2.38, HBA 3, HBD 3, PSA 97.89, QED 0.51
Compound (SMILES): N[C@H](COCc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: ZIPCEDGJLAIAFO-OAHLLOKOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 296.2, ALogP 4.21, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): O=C(NO)C1CCCCN1S(=O)(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1
InChIKey: HFLIURRFGRQVSH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.53, ALogP 1.32, HBA 7, HBD 2, PSA 117, QED 0.51
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: CUMBOXGUQYPUIW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3ccc4ccc5cccc6ccc3c4c56)cc3c(O)cccc32)c1
InChIKey: UANADXVNPMYRQU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.61, ALogP 6.51, HBA 4, HBD 4, PSA 104.13, QED 0.11
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cccnc4)cnn3c2)cc1
InChIKey: KEAIZNUXWMQAGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccccn4)cnn3c2)cc1
InChIKey: IWPOCTAEAYXFHU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccncc4)cnc23)cc1
InChIKey: ZEKRYTYWEKALJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.O=C(O)C(F)(F)F
InChIKey: WGXFBSOJEOBLFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 546.57, ALogP 0.87, HBA 11, HBD 4, PSA 217.21, QED 0.18
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3Sc3ccccc3[C@H]2O1
InChIKey: KWUQZAPLAOREKL-FDMCOVCTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 311.45, ALogP 4.33, HBA 3, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1nccc3ccccc13)n2Cc1cccc(C(=N)N)c1
InChIKey: WIOUFPHIJVNQKK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.54, ALogP 4.76, HBA 4, HBD 3, PSA 96.79, QED 0.26
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(F)ccc1C2(C)C
InChIKey: NFNXSIFGAFXFGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 258.34, ALogP 3.28, HBA 2, HBD 1, PSA 30.95, QED 0.88