lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Sc1ccc(F)cc1
InChIKey: ZODUEYNVTIAXJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 485.8, ALogP 8.54, HBA 3, HBD 0, PSA 36.68, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Nc1ccc(F)cc1
InChIKey: OALLMUNFKYZZDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.75, ALogP 8.13, HBA 3, HBD 1, PSA 48.71, QED 0.33
Compound (SMILES): CC(C)Oc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: AAZPJOPTMNOCRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.72, ALogP 7.03, HBA 3, HBD 0, PSA 45.91, QED 0.46
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OC1CCOC1
InChIKey: WWFVJABFOVSPCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.73, ALogP 6.42, HBA 4, HBD 0, PSA 55.14, QED 0.47
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCC1CCOC1
InChIKey: FGRUXAONANJQNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 459.76, ALogP 6.66, HBA 4, HBD 0, PSA 55.14, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCCNC(=O)C1CCC1
InChIKey: AYYXHEXYNSQCSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 500.81, ALogP 6.54, HBA 4, HBD 1, PSA 75.01, QED 0.37
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: WDJUUISIVREQHL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.56, ALogP 3.93, HBA 8, HBD 2, PSA 89.3, QED 0.39
Compound (SMILES): CC(C)CNc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: MDOBJONQPGVSDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.77, ALogP 7.32, HBA 3, HBD 1, PSA 48.71, QED 0.46
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CNC6CCNCC6)c45)ccc32)c1
InChIKey: BFBSQOKQECCEPF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.56, ALogP 3.85, HBA 8, HBD 3, PSA 84.1, QED 0.34
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1N1CCCCC1
InChIKey: MEBKWTDHNAIEFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.78, ALogP 7.24, HBA 3, HBD 0, PSA 39.92, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1-n1ccnc1
InChIKey: QJDJPGDIOUXVEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.71, ALogP 6.43, HBA 4, HBD 0, PSA 54.5, QED 0.38
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1-n1nnc2ccccc21
InChIKey: WQJAQDPNEGQJOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 476.75, ALogP 6.98, HBA 5, HBD 0, PSA 67.39, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: KSJQOSXAKMGPBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.78, ALogP 7.23, HBA 3, HBD 1, PSA 65.78, QED 0.45
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1NC(=O)c1ccc(F)c(F)c1
InChIKey: SVXRSXKESZVKBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.75, ALogP 7.78, HBA 3, HBD 1, PSA 65.78, QED 0.3
Compound (SMILES): CC(C)(C)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1
InChIKey: TXKVDQBPLCHMEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.43, ALogP 6.51, HBA 4, HBD 0, PSA 43.16, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1
InChIKey: HBQAIROLYJEHCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 493.44, ALogP 6.29, HBA 4, HBD 0, PSA 60.23, QED 0.43
Compound (SMILES): N[C@@H]1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: VSXDSBHUFXBAHM-OAQYLSRUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 456.53, ALogP 3.54, HBA 8, HBD 2, PSA 89.3, QED 0.41
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1
InChIKey: ZSBIGUGIJAVIGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 585.46, ALogP 6.38, HBA 5, HBD 0, PSA 77.3, QED 0.27
Compound (SMILES): N[C@H]1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: VSXDSBHUFXBAHM-NRFANRHFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.53, ALogP 3.54, HBA 8, HBD 2, PSA 89.3, QED 0.41
Compound (SMILES): CC(C)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)C(=O)C1=O
InChIKey: XFSVDKVGSJGSCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.37, ALogP 5.18, HBA 4, HBD 0, PSA 77.3, QED 0.48
Compound (SMILES): NCC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: PHYKCHVITBAQIF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.58, ALogP 4.18, HBA 8, HBD 2, PSA 89.3, QED 0.36
Compound (SMILES): CC(C)(C)C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: NLSGMYCEBUYLOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 405.33, ALogP 6.99, HBA 2, HBD 0, PSA 36.68, QED 0.43
Compound (SMILES): CC(C)(O)C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: BRQVTPIRIXMLAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 407.3, ALogP 5.72, HBA 3, HBD 1, PSA 56.91, QED 0.55
Compound (SMILES): CCC(N)(C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N)CC
InChIKey: WFCZPOAKONTBIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.37, ALogP 6.46, HBA 3, HBD 1, PSA 62.7, QED 0.48
Compound (SMILES): CNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: MLYHNVDOBUQIID-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 484.58, ALogP 4.19, HBA 8, HBD 2, PSA 75.31, QED 0.36
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1-c1cccnc1
InChIKey: TVYVHVQOGZGIBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.28, ALogP 6.66, HBA 3, HBD 0, PSA 49.57, QED 0.39
Compound (SMILES): OCCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: YVHIBMWTWVBAAS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.61, ALogP 3.56, HBA 9, HBD 3, PSA 95.54, QED 0.28
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1-c1cncnc1
InChIKey: JQUXVCVKPJKGRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.27, ALogP 6.05, HBA 4, HBD 0, PSA 62.46, QED 0.42
Compound (SMILES): Cn1cc(-c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)cn1
InChIKey: ZMQCBXIINVZMFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 405.29, ALogP 5.99, HBA 4, HBD 0, PSA 54.5, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: XFUGKGRUXXJRJA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 576.7, ALogP 3.61, HBA 10, HBD 2, PSA 109.45, QED 0.26
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: HQPPJTUGTUANCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.74, ALogP 7.55, HBA 3, HBD 1, PSA 65.21, QED 0.3
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: RWZVVBVAUPBWHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 547.82, ALogP 8.58, HBA 3, HBD 1, PSA 51.22, QED 0.26
Compound (SMILES): CN(C)NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: GJYAHGCCGZMMCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 548.8, ALogP 7.65, HBA 4, HBD 1, PSA 54.46, QED 0.25
Compound (SMILES): CN(C)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: NLZSXRKDMHPVOQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.61, ALogP 4.54, HBA 8, HBD 1, PSA 66.52, QED 0.36
Compound (SMILES): CNN(C)C(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: KLRIKMQKTSWQHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.8, ALogP 7.65, HBA 4, HBD 1, PSA 54.46, QED 0.25
Compound (SMILES): CC(=O)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: VNSGZPKJDBAOQI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.59, ALogP 4.11, HBA 8, HBD 2, PSA 92.38, QED 0.34
Compound (SMILES): O=C(CO)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: VWQGZWGCZQZISM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.59, ALogP 3.08, HBA 9, HBD 3, PSA 112.61, QED 0.28
Compound (SMILES): CC1(N)CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: XBSPHUIHEWDMHZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.58, ALogP 4.32, HBA 8, HBD 2, PSA 89.3, QED 0.37
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCCNCC5)c34)cc2Cl)c1
InChIKey: HRJCFUJRPZRZAO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 480.98, ALogP 4.64, HBA 7, HBD 2, PSA 66.72, QED 0.4
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIKey: ZZRGSHVUZJRFKX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 480.98, ALogP 4.77, HBA 7, HBD 2, PSA 80.71, QED 0.4
Compound (SMILES): COc1cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1CN1CCCNCC1
InChIKey: YDACLKUOFPGAGO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.58, ALogP 3.81, HBA 9, HBD 2, PSA 84.54, QED 0.35
Compound (SMILES): COc1cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1CN1CCC(N)CC1
InChIKey: JKJHAFYDAMDTAT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 500.58, ALogP 3.94, HBA 9, HBD 2, PSA 98.53, QED 0.35
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccccn5)c4)c23)CC1
InChIKey: NLIUCSKZGNJKGU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.55, ALogP 3.19, HBA 9, HBD 2, PSA 102.19, QED 0.41
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccnc5)c4)c23)CC1
InChIKey: SRIYNYFAYVOGRJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.55, ALogP 3.19, HBA 9, HBD 2, PSA 102.19, QED 0.41
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccncc5)c4)c23)CC1
InChIKey: DBBVLPYZSAWTHY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.55, ALogP 3.19, HBA 9, HBD 2, PSA 102.19, QED 0.41
Compound (SMILES): Cc1cncc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCC(N)CC6)c45)ccc32)c1
InChIKey: WUPUQIUJIDRWAX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.58, ALogP 3.5, HBA 9, HBD 2, PSA 102.19, QED 0.39
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c23)CC1
InChIKey: VTBGXVHIEWGJBV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.97, ALogP 4.02, HBA 8, HBD 2, PSA 93.6, QED 0.43
Compound (SMILES): Cc1cncc(COc2ccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)cc2Cl)c1
InChIKey: NUJUYKXECYPXAW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478, ALogP 4.33, HBA 8, HBD 2, PSA 93.6, QED 0.41
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: MUDNFYFQYCKQEI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.97, ALogP 4.02, HBA 8, HBD 2, PSA 93.6, QED 0.43
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1
InChIKey: YNFCRDTVTDENKG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.96, ALogP 3.42, HBA 9, HBD 2, PSA 106.49, QED 0.43
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc[n+]5[O-])c(Cl)c4)c23)CC1
InChIKey: XJKTUTUQMCPTDY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.97, ALogP 3.26, HBA 8, HBD 2, PSA 107.65, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: CYAPFFVOYRXNFZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.48, ALogP 3.83, HBA 5, HBD 3, PSA 95.69, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MEWQGNPVNKWBSS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.51, ALogP 3.88, HBA 5, HBD 3, PSA 95.69, QED 0.4
Compound (SMILES): O=C(NCCCc1n[nH]c(=S)[nH]1)c1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: AZDMTLYFRFXZGD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 419.51, ALogP 3.96, HBA 5, HBD 3, PSA 95.69, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)(C)Cc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FRIRYAGACGIOFP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 447.56, ALogP 4.65, HBA 5, HBD 3, PSA 95.69, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCOCC3)cc2)c2ccccc2n1
InChIKey: BYQIIKCYPGKHOY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.6, ALogP 4.42, HBA 6, HBD 3, PSA 104.92, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: JCIVWVZJOHHYOB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 588.73, ALogP 5.65, HBA 7, HBD 3, PSA 125.23, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XDKBCKDIDNIGIV-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 459.58, ALogP 4.97, HBA 5, HBD 3, PSA 95.69, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: WUGZBWFREMAISJ-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 560.68, ALogP 5.04, HBA 7, HBD 3, PSA 125.23, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FREFRJYSKQLKFN-PZJWPPBQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 460.56, ALogP 3.39, HBA 6, HBD 4, PSA 107.72, QED 0.33
Compound (SMILES): CC(=O)N1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CXRXRCFYUZTJSR-JTHBVZDNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 502.6, ALogP 3.65, HBA 6, HBD 3, PSA 116, QED 0.35
Compound (SMILES): CCCN1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DRAXUTSANKJHDR-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 502.64, ALogP 4.51, HBA 6, HBD 3, PSA 98.93, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XZCDAPHMYWQDPY-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 475.57, ALogP 4.21, HBA 6, HBD 3, PSA 104.92, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MOMCZJRIDPUOBK-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: IMAXZHZQJLQAFI-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 574.71, ALogP 5.43, HBA 7, HBD 3, PSA 125.23, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: ONXPGSKZKJFIFD-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): CC(=O)N1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DAUHEXDIKFZUFM-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 516.63, ALogP 4.04, HBA 6, HBD 3, PSA 116, QED 0.33
Compound (SMILES): CCCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: HUKXOIMLTBNTPV-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: QOMQSCJPJZHYPI-JTHBVZDNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 552.68, ALogP 3.45, HBA 7, HBD 3, PSA 133.07, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: HOQRRVLBMMILPN-JTHBVZDNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 488.62, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: NBEQYTSXQZAREJ-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.3
Compound (SMILES): C#CCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: GQPOMTPZRNEORO-UKILVPOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 512.64, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)c4n[nH]c(=S)[nH]4)C3=O)cc2)c2ccccc2n1
InChIKey: DXSANODVHPAKSB-UFHPHHKVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.67, ALogP 5.08, HBA 6, HBD 3, PSA 112.92, QED 0.28
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)C[C@@H]2CC[C@@H](O)C[C@@H]21
InChIKey: UJGCVOZZVDMMGP-YECVLQETSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 582.75, ALogP 0.89, HBA 6, HBD 6, PSA 172.08, QED 0.13
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)C[C@@H]2CCCC[C@@H]21
InChIKey: XTMSPOVSESTFFC-PWTLFHGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.75, ALogP 1.92, HBA 5, HBD 5, PSA 151.85, QED 0.16
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: JXBAFPJRXHECOM-IEAFHPEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 561.73, ALogP 2.88, HBA 5, HBD 5, PSA 148.61, QED 0.21
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCCCNC(=N)N)C[C@@H]2CCCC[C@@H]21
InChIKey: IAQAHRYWSCHKQI-VMAPGKTHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 542.73, ALogP 1.66, HBA 5, HBD 6, PSA 160.64, QED 0.13
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCCCNC(=N)N)C[C@@H]2CC[C@@H](O)C[C@@H]21
InChIKey: BKEYFBGVRXWTIV-ZWYIGRMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 558.72, ALogP 0.63, HBA 6, HBD 7, PSA 180.87, QED 0.11
Compound (SMILES): CC(C)[C@H](Cl)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCCCNC(=N)N)C[C@@H]2CC[C@@H](O)C[C@@H]21
InChIKey: IXEADVBCPNEHRF-TYSQMLMJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 593.17, ALogP 0.85, HBA 6, HBD 7, PSA 180.87, QED 0.08
Compound (SMILES): c1cnn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)c1
InChIKey: JCEWQICHOLLRDL-WUFINQPMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.61, ALogP 4.26, HBA 6, HBD 0, PSA 42.76, QED 0.5
Compound (SMILES): c1cn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)cn1
InChIKey: SURMDNBXOGRWFS-WUFINQPMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.61, ALogP 4.26, HBA 6, HBD 0, PSA 42.76, QED 0.5
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)ccn1
InChIKey: UYUUPTYHSLMCNS-LOSJGSFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CC(C)[C@H](Cl)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: URGFPUBFXQGQJN-ZGOLSMSQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 596.17, ALogP 3.1, HBA 5, HBD 5, PSA 148.61, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: ZHTYBHJRYWPRIG-HPKJDOSXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 561.73, ALogP 2.88, HBA 5, HBD 5, PSA 148.61, QED 0.21
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12)CC1CC1
InChIKey: AZRZXCRQDGIRRE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.56, ALogP 6.24, HBA 5, HBD 0, PSA 38.36, QED 0.32
Compound (SMILES): CCCN(Cc1c(CC)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12)CC1CCC1
InChIKey: DIQBITBTVLGGJD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.64, ALogP 6.17, HBA 5, HBD 0, PSA 38.36, QED 0.33
Compound (SMILES): CCCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12)CC1CCC1
InChIKey: PVMIXKYFNVLMST-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 429.61, ALogP 5.92, HBA 5, HBD 0, PSA 38.36, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UVYOIYDMRJXPIF-VCFYHUQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.64, ALogP 1.71, HBA 5, HBD 5, PSA 148.61, QED 0.23
Compound (SMILES): CCN(CCc1ccccc1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12
InChIKey: YJVHONZZJXYMFG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 451.62, ALogP 5.97, HBA 5, HBD 0, PSA 38.36, QED 0.31
Compound (SMILES): CCCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12)CC1CC1
InChIKey: GWPKTYZQUDYQGW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436, ALogP 5.87, HBA 5, HBD 0, PSA 38.36, QED 0.36
Compound (SMILES): CCCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12)CC1CC1
InChIKey: UODGRQMCTYUJAX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.59, ALogP 5.53, HBA 5, HBD 0, PSA 38.36, QED 0.4
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)C(NC(=O)[C@H](O)Cc2ccccc2)C2CCCCC2)cc1
InChIKey: DCNVUHVHEPXIIJ-HFXSEVENSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 587.76, ALogP 3.42, HBA 5, HBD 5, PSA 148.61, QED 0.21
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: CAISPEIKDAWTHS-LOSJGSFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H](N)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: MZMSGGBRLFYWOG-QOOKETHRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 413.57, ALogP 2.12, HBA 4, HBD 4, PSA 125.3, QED 0.4
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIKey: VZXHLVQQUPAPMN-BJKOFHAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 393.53, ALogP 3.47, HBA 5, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)nc1
InChIKey: BDWXFGZMHKOMCV-ILBGXUMGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H](NC(C)=O)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: BUGCWZXGNOSFMK-UGYJJSTPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.6, ALogP 2.3, HBA 4, HBD 4, PSA 128.38, QED 0.35
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)nc1
InChIKey: YSPPECQFRDJSGQ-ISKFKSNPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 393.53, ALogP 3.47, HBA 5, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1cnc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)cn1
InChIKey: QZAZDEDVSZZTPR-FYYLOGMGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 394.52, ALogP 2.86, HBA 6, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](C)O)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: LDGIUPXENGXOMM-NAACNDRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.63, ALogP 1.66, HBA 5, HBD 5, PSA 148.61, QED 0.27
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: FJWNUBKVWQZAGY-DHIUTWEWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.6, ALogP 5.29, HBA 4, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIKey: OBOJTPPADQUWFB-FGZHOGPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.57, ALogP 4.13, HBA 5, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CC(OC(=O)Nc1cnoc1-c1ccc(CSCCC(=O)O)cc1)c1ccccc1Cl
InChIKey: BZXVIJFDXYBSIG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.94, ALogP 6.01, HBA 6, HBD 2, PSA 101.66, QED 0.38
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cs1
InChIKey: LPYJYKOCMFIQCD-BJKOFHAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 396.6, ALogP 5.29, HBA 4, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)c1ccccc1Cl
InChIKey: SDOSDDJQFQQVLN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.94, ALogP 6.01, HBA 6, HBD 2, PSA 101.66, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)CCc1ccccc1)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: QMAMAGHIGNATAS-MCNYKVIWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 545.73, ALogP 3.91, HBA 4, HBD 4, PSA 128.38, QED 0.25
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)cs1
InChIKey: KAZRKJFTFFKZLF-XZOQPEGZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.57, ALogP 4.13, HBA 5, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1ncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)s1
InChIKey: VYEDDDWXKRDQRX-NHCUHLMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.56, ALogP 3.53, HBA 6, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)n1
InChIKey: QMAAXHLTCZIRDL-NHCUHLMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.56, ALogP 3.53, HBA 6, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): CC(OC(=O)Nc1ccccc1-c1ccc(CSCCC(=O)O)cc1)c1ccccc1Cl
InChIKey: AVXXLUPPYOJIOV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 469.99, ALogP 7.02, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21
InChIKey: YLQKZIVJAWHAJO-DIMAQAOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 513.68, ALogP 3.69, HBA 5, HBD 4, PSA 137.61, QED 0.31
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)[nH]n1
InChIKey: QYLHCEYSEGRWNL-IFMALSPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 382.51, ALogP 2.79, HBA 5, HBD 1, PSA 53.62, QED 0.78
Compound (SMILES): c1ccn2c([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cnc2c1
InChIKey: ZQTMZQQRQHGNJG-DNQXCXABSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.57, ALogP 3.72, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CSCCS(=O)(=O)O)cc1)c1ccccc1Cl
InChIKey: BBAUSNASLABTDO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 496.99, ALogP 5.43, HBA 7, HBD 2, PSA 118.73, QED 0.3
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CS(=O)(=O)CCC(=O)O)cc1)c1ccccc1Cl
InChIKey: BLCOTOQYDQOJFM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.94, ALogP 4.69, HBA 7, HBD 2, PSA 135.8, QED 0.44
Compound (SMILES): CO[C@H](CO)C(=O)N[C@@H](C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)[C@@H](Cl)C(C)C
InChIKey: HVKKNPBITJCJGO-ADQBLBDGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 587.12, ALogP -1.52, HBA 8, HBD 7, PSA 201.54, QED 0.06
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CCCCC(=O)O)cc1)c1ccccc1Cl
InChIKey: JXCPADMQNWAIJT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.9, ALogP 6.1, HBA 5, HBD 2, PSA 101.66, QED 0.39
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CCC(C)(C)CC(=O)O)cc1)c1ccccc1Cl
InChIKey: VCTGKBNGUMRKTK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 470.95, ALogP 6.74, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(NC(=O)CCC(=O)O)cc1)c1ccccc1Cl
InChIKey: OMOMFBJGKABUGF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.87, ALogP 5.11, HBA 6, HBD 3, PSA 130.76, QED 0.43
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CCSCC(=O)O)cc1)c1ccccc1Cl
InChIKey: CPRHYQZJJSPUOG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.94, ALogP 5.67, HBA 6, HBD 2, PSA 101.66, QED 0.4
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)C1=C(Cl)CCCC1
InChIKey: RXDYETAEWGWCSO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.97, ALogP 6.05, HBA 6, HBD 2, PSA 101.66, QED 0.43
Compound (SMILES): CCCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12)CC1CCC1
InChIKey: BZGUNPFVJIKLEZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.03, ALogP 6.26, HBA 5, HBD 0, PSA 38.36, QED 0.33
Compound (SMILES): CCCN(Cc1ccccc1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: MXJHLNUMHLEEQE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.04, ALogP 6.66, HBA 5, HBD 0, PSA 38.36, QED 0.27
Compound (SMILES): C=CCN(CCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: AYFYTLLESFGAAG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.98, ALogP 5.65, HBA 5, HBD 0, PSA 38.36, QED 0.36
Compound (SMILES): C=CCN(CCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12
InChIKey: VQZAHHLJPPPWHX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 401.56, ALogP 5.3, HBA 5, HBD 0, PSA 38.36, QED 0.39