lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCC#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: RBSGWXBUZBWJCV-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.53, ALogP 2.6, HBA 4, HBD 3, PSA 124.01, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)cc1
InChIKey: TYMLLLISNUDVHD-GOTSBHOMSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 535.53, ALogP 2.06, HBA 6, HBD 5, PSA 163.29, QED 0.24
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1=O)C(=O)c1nccs1
InChIKey: OJDRDMWQFUNYDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 565.63, ALogP -0.69, HBA 9, HBD 5, PSA 215.95, QED 0.09
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: XVLFFNQUYSFQPO-DMJSFMRWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 752.98, ALogP 4.8, HBA 8, HBD 5, PSA 166.75, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NCCCCCCCCN)C(C)C)C(C)C)C(=O)O
InChIKey: UIPAQRCEZZNIRR-WCNILOGHSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1048.25
Compound (SMILES): C=CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: ACZSQSNJZPULJH-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 292.22, ALogP 3.74, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): c1cc(Cc2ccc(OCCN3CCCC3)cc2)co1
InChIKey: IPYGSQVPTNFCDX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 271.36, ALogP 3.35, HBA 3, HBD 0, PSA 25.61, QED 0.81
Compound (SMILES): c1ncc(Cc2ccc(OCCN3CCCC3)cc2)s1
InChIKey: CUOVSRHGTNJBTE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 288.42, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CC(=O)c1ccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)cc1
InChIKey: OIYIEMNXOAMHCI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.27, ALogP 4.34, HBA 4, HBD 2, PSA 110.78, QED 0.43
Compound (SMILES): N#CCCN1CC(=O)OC(c2ccc(OCc3ccccc3)cc2)=N1
InChIKey: OTZQMNBWVGQZPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured in baboon liver.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.36, ALogP 2.7, HBA 6, HBD 0, PSA 74.92, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UEBQZEQIPGXSFT-UQEWWEJOSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1049.19
Compound (SMILES): CC(C)(C)c1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: GSVGUZSCTGJZJV-QUCCMNQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 380.54, ALogP 3.75, HBA 5, HBD 0, PSA 41.49, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: AKHUCHIJKLBOOT-VXKWHMMOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 535.53, ALogP 2.06, HBA 6, HBD 5, PSA 163.29, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccccc1
InChIKey: KPXOJBBXNPBTTL-OALUTQOASA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.44, ALogP 1.19, HBA 6, HBD 6, PSA 191.36, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)CCc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: CDJFQDAIUFBXAV-HPBXGNKISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 906, ALogP -2.33, HBA 12, HBD 12, PSA 370.72, QED 0.04
Compound (SMILES): CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: VEWQTYIHSDLEIL-DGCLKSJQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 280.21, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2[nH]ccc12
InChIKey: FVMWPRRZZWVRPK-IOWSJCHKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 565.74, ALogP 6.34, HBA 4, HBD 4, PSA 94.22, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)O
InChIKey: LSKNYVQUVMBXIB-WGDHFLKDSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 828.92, ALogP -4.32, HBA 12, HBD 12, PSA 376.51, QED 0.04
Compound (SMILES): COc1ccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)cc1
InChIKey: NSDVBOJVYLPCFD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 448.26, ALogP 4.15, HBA 4, HBD 2, PSA 102.94, QED 0.57
Compound (SMILES): Cc1cccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)c1
InChIKey: QYOGWOJOKMYAOA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.26, ALogP 4.45, HBA 3, HBD 2, PSA 93.71, QED 0.6
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: CNEQPYAXDOPBOW-LFQPHHBNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 544.56, ALogP 3.46, HBA 6, HBD 3, PSA 158.95, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: HNZUOEFJYXSXOO-OWJIYDKWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 530.54, ALogP 3.15, HBA 6, HBD 3, PSA 158.95, QED 0.27
Compound (SMILES): COc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: DJHHAPHHUCKKIN-SJORKVTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 354.45, ALogP 2.46, HBA 6, HBD 0, PSA 50.72, QED 0.82
Compound (SMILES): c1cncc(C2=NCCC2)c1
InChIKey: DPNGWXJMIILTBS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 146.19, ALogP 1.66, HBA 2, HBD 0, PSA 25.25, QED 0.59
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: UHFPHCOQBXQSQQ-WBVHZDCISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.42, ALogP 2.6, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)s1
InChIKey: FEJQBFKCCZTBNB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 599.72, ALogP -0.88, HBA 11, HBD 4, PSA 223.14, QED 0.1
Compound (SMILES): COc1cccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)c1
InChIKey: ONRHZRWRNIEEMQ-GOTSBHOMSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 535.53, ALogP 2.06, HBA 6, HBD 5, PSA 163.29, QED 0.24
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(Cl)cccc3c2)CC1=O)C(=O)c1nccs1
InChIKey: LCSPIPBAMWVNCU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 606.13, ALogP 1.41, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1=O)C(=O)c1nccs1
InChIKey: LGGUFBYXMLCOMY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 571.69, ALogP 0.76, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCNC(=N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: CWOMIWZGMVFLLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 673.18, ALogP 1.92, HBA 10, HBD 4, PSA 211.67, QED 0.09
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: CIEVIBHIVGICNN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 599.72, ALogP -1.2, HBA 10, HBD 3, PSA 215.29, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: MQHZVPJACALLTJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 578.68, ALogP -0.64, HBA 9, HBD 4, PSA 210.25, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: PYAQKASZZJANHS-FOIFJWKZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 599.74, ALogP 0.92, HBA 8, HBD 6, PSA 196.23, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC(=O)CN[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: VZEFMVBIEFMFSZ-QZTJIDSGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 608.75, ALogP -1.06, HBA 10, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CXNOWOFEXHGEMS-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 625.78, ALogP 1.36, HBA 8, HBD 4, PSA 178.65, QED 0.09
Compound (SMILES): COc1ccc(C(=O)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: HYOHETVKJJKFAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 444.58, ALogP 4.25, HBA 4, HBD 2, PSA 60.6, QED 0.57
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccc(Cl)cc1
InChIKey: YPTSQCNBYMKHHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 449, ALogP 4.89, HBA 3, HBD 2, PSA 51.37, QED 0.56
Compound (SMILES): COC(=O)CC[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: UGMJBIQDIGADIP-VQTJNVASSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 621.74, ALogP -0.14, HBA 10, HBD 3, PSA 207.45, QED 0.08
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CCN(c2ccccc2)C1=O
InChIKey: AAUBLVWQSXZMKT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.25, ALogP 4.62, HBA 2, HBD 2, PSA 76.64, QED 0.67
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)CC1=O
InChIKey: YPZAQOLOTGCUBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 580.75, ALogP 6.37, HBA 7, HBD 1, PSA 96.38, QED 0.41
Compound (SMILES): CC1CCC(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)CC1
InChIKey: MDQVFBMBEYUYPQ-VHZYLWGESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 386.49, ALogP 2.96, HBA 3, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: DZUXYVDMWRUWQY-DGCLKSJQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 244.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccccc1
InChIKey: ACAQTMICMMVXHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 430.62, ALogP 4.78, HBA 3, HBD 2, PSA 34.3, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1
InChIKey: YRTLDEAFCNEDIY-SFTDATJTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 506.5, ALogP 1.45, HBA 6, HBD 5, PSA 166.95, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIKey: BQPGCJKHOCZTAX-VXKWHMMOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.51, ALogP 2.05, HBA 5, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(NO)cc2)CC1=O)C(=O)c1nccs1
InChIKey: CVSGRNFJWWRTEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 552.64, ALogP -0.59, HBA 10, HBD 6, PSA 210.91, QED 0.06
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: SVQOMEYUUQCQRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.68, ALogP 5.14, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: DZPHGKIJCOENSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.62, ALogP 4.59, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): C(=C/c1ccc(Cc2ccccc2)cc1)\CN1CCCC1
InChIKey: MRUPLPSMWVNVTB-RMKNXTFCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 277.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccccc2)C1=S
InChIKey: OVGJUGVYKJRAOU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 434.3, ALogP 4.31, HBA 3, HBD 2, PSA 76.64, QED 0.6
Compound (SMILES): CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O
InChIKey: ZSJLQEPLLKMAKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.22, ALogP -2.89, HBA 8, HBD 5, PSA 151.92, QED 0.27
Compound (SMILES): CC(C)C1C(=O)N(c2ccccc2)C(=O)N1Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KWQXKZMQOPIHFN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.32, ALogP 5.17, HBA 3, HBD 2, PSA 93.71, QED 0.51
Compound (SMILES): ClCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: HTRITDVQTYLHKC-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.68, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C=CCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: FPHSAPRRIZSVDD-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 306.25, ALogP 4.13, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccc(Cl)cc1
InChIKey: AXEVTXYFZSFYFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.07, ALogP 5.43, HBA 3, HBD 2, PSA 34.3, QED 0.48
Compound (SMILES): CCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: BRQVGMJTCISYCF-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 308.26, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: WDDYLBZQWILXBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 488.75, ALogP 5.94, HBA 3, HBD 2, PSA 34.3, QED 0.49
Compound (SMILES): COc1cc(OC)c(OC(=O)CC(=O)Nc2c(C(C)C)cccc2C(C)C)c(OC)c1
InChIKey: HZVVAFNLNCVDQQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.51, ALogP 4.89, HBA 6, HBD 1, PSA 83.09, QED 0.35
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(N)cc2)CC1=O)C(=O)c1nccs1
InChIKey: USOMDFGGPGKLNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 536.64, ALogP -0.81, HBA 9, HBD 5, PSA 204.67, QED 0.08
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O)C(=O)c1nccs1
InChIKey: ZBVYLSGNYFWNNU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 566.62, ALogP -0.48, HBA 10, HBD 4, PSA 221.79, QED 0.06
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O)C(=O)c1nccs1
InChIKey: PZAPLRNNUDVYPI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 589.62, ALogP 0.63, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1=O)C(=O)c1nccs1
InChIKey: XGMGKLUYPCOPLS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 624.96, ALogP 1.57, HBA 8, HBD 4, PSA 178.65, QED 0.1
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCNC(=N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: XMFDJXNJXYHVID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 546.64, ALogP -0.52, HBA 9, HBD 4, PSA 202.44, QED 0.12
Compound (SMILES): NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WAWIDDXMUWOVJK-BOXDWKHASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for the inhibition to V2 subtype receptor using [3H]- (VS2) as radioligand at 3 nM and arginine-vasopressin at 2 uM in LLCPKI cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1116.32
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N(C)Cc2ccccc2)(c2ccccc2)CC1=O
InChIKey: YTBSIVSLTVPNNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 529.7, ALogP 7.34, HBA 5, HBD 1, PSA 66.84, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc(F)cc1C(F)(F)F
InChIKey: WTQCOABHBBAPPQ-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 571.53, ALogP 4.4, HBA 4, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: CEKDCNUHZKZGEF-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 621.53, ALogP 5.28, HBA 4, HBD 3, PSA 115.81, QED 0.28
Compound (SMILES): c1ccc(Cc2ccc(COCCN3CCCC3)cc2)cc1
InChIKey: ZQTHDWMEVQKRKN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): c1ccc(Cc2ccc(CCCN3CCCC3)cc2)cc1
InChIKey: IUPZSGDMAHBSBB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 279.43, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): [N-]=[N+]=NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: WNLVPHXGUWTQJN-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 421.46, ALogP 2.8, HBA 4, HBD 2, PSA 135.47, QED 0.37
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(C2CCCCC2)C1=O
InChIKey: MVNKLJDCEVKDQP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.28, ALogP 4.27, HBA 3, HBD 2, PSA 93.71, QED 0.72
Compound (SMILES): COc1cc(Cc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
InChIKey: IZHAPGIQLJJHSW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 401.47, ALogP 2.45, HBA 9, HBD 1, PSA 106.54, QED 0.58
Compound (SMILES): c1ccc(OCC2CCC3CN(c4ncccn4)CCN3C2)cc1
InChIKey: IAMSHZCIGNPBQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 324.43, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: MODXFPMFSNERRA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 551.65, ALogP -0.59, HBA 9, HBD 3, PSA 190.38, QED 0.13
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: ZWLYTGBEZLXBKP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.4, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): O=C(O)c1ccc(C2CCCc3cncn32)cc1
InChIKey: KLIYHHIBTVVFPB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 242.28, ALogP 2.51, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): N#CCCCC1CCCc2cncn21
InChIKey: SDGOASXKUZOUNK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 189.26, ALogP 2.45, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CCC(=O)N2CCCCC2)C1=O)C(=O)c1nccs1
InChIKey: MYQKBPJRAYNLQP-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 674.85, ALogP 0.91, HBA 9, HBD 4, PSA 198.96, QED 0.09
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FPCUFEVBLCPBFN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.65, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): O=C(O)[C@H](Cc1ccc(CO)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: JZVBEYWTLPVGGO-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.44, ALogP 1.48, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: HAHHIXSSNVIPTB-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 452.55, ALogP 3.56, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): [O-][S+](CCN1CCCC1)c1ccc(Cc2ccccc2)cc1
InChIKey: BRRFYMZVQZESKP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 313.47, ALogP 3.48, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: VIJWTJWNQTYPSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 3.95, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CC(=O)N2CCCCC2)C1=O)C(=O)c1nccs1
InChIKey: BMORWMVRWCHRDH-XZOQPEGZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 660.82, ALogP 0.52, HBA 9, HBD 4, PSA 198.96, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](CC(=O)N2CCCCC2)C1=O)C(=O)c1nccs1
InChIKey: BMORWMVRWCHRDH-GOTSBHOMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 660.82, ALogP 0.52, HBA 9, HBD 4, PSA 198.96, QED 0.1
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(F)cc4)CCN3C2)cc1
InChIKey: YBGMRLZOHGQJTB-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 358.43, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): c1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: IAMSHZCIGNPBQZ-SJORKVTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 324.43, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1=O)C(=O)c1nccs1
InChIKey: FJQKOLNFNAVZOQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 590.51, ALogP 0.91, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O)C(=O)c1nccs1
InChIKey: FRAYXFXHPHNXPH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.07, ALogP 0.26, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): Cc1c(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)sc2ccc(Cl)cc12
InChIKey: MNVVFWIYSOOEQC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 626.19, ALogP 1.57, HBA 9, HBD 3, PSA 181.15, QED 0.12
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: QQSLHONKFQQQNS-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 564.62, ALogP 1.89, HBA 6, HBD 4, PSA 175.97, QED 0.29
Compound (SMILES): C1=CC2CCC1CN2CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NMUGFBLMEOSJGP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.45, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CC1CCCC(C)N1CCOc1ccc(Cc2ccccc2)cc1
InChIKey: ZLTJCKKPCLOWLK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.48, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: MPVPVMCQPGYYCE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 17.62 nM (pChEMBL 7.75)
Descriptors: MW 212.3, ALogP 3.12, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: UKVLTPAGJIYSGN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 257.12, ALogP 2.92, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2ccc(-c3ccccc3)cc2)c1
InChIKey: IYWXIPDHUOCHLM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.64, ALogP 3.99, HBA 4, HBD 5, PSA 134.09, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: UZDJXPGRSXEUQF-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 564.98, ALogP 3.8, HBA 6, HBD 3, PSA 158.95, QED 0.25
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: MAUMVJHUMXPCFT-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 560.56, ALogP 3.16, HBA 7, HBD 3, PSA 168.18, QED 0.24
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)CC1=O)C(=O)c1nccs1
InChIKey: VMOIYDCLDVVDJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 604.74, ALogP 0.73, HBA 10, HBD 4, PSA 191.54, QED 0.1
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3ccccc23)CC1=O)C(=O)c1nccs1
InChIKey: FEAFEDHUTJTGEV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.69, ALogP 0.76, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: NPNNKZRRHUMCAJ-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 641.79, ALogP 3.62, HBA 7, HBD 5, PSA 163.51, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)CCC(N)=O
InChIKey: UHIUCYNXSIAKLF-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 521.68, ALogP 3.81, HBA 5, HBD 4, PSA 121.52, QED 0.29
Compound (SMILES): CN1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: GQTJCULGXVQYFK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 310.44, ALogP 2.9, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
InChIKey: FEJKLNWAOXSSNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.31, ALogP 2.79, HBA 5, HBD 1, PSA 81.7, QED 0.69
Compound (SMILES): OCc1ccc(C2CCCc3cncn32)cc1
InChIKey: HNWGYDJRCZATGH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 228.29, ALogP 2.3, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(C2CCCc3cncn32)cc1
InChIKey: LQCSQWQXNLFGKK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 20.99 nM (pChEMBL 7.679999828338623)
Descriptors: MW 270.33, ALogP 2.99, HBA 4, HBD 0, PSA 44.12, QED 0.81
Compound (SMILES): COc1ccc(-c2cccnc2C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: SIXJMSJQDGDEAK-XLTVJXRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 592.65, ALogP 4.31, HBA 6, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccnc2ccccc12
InChIKey: NISAMLYJCPALLS-QBHOUYDASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.59, ALogP 3.79, HBA 5, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C(C)(C)C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: BXPUXQXIESIGAE-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.53, ALogP 2.82, HBA 4, HBD 3, PSA 127.79, QED 0.37
Compound (SMILES): C1=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CCNC1
InChIKey: HTCNEAVLUQFJGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 295.43, ALogP 3.18, HBA 2, HBD 2, PSA 31.06, QED 0.91
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1cccc2ccccc12
InChIKey: NYUGENFOMDVBBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.68, ALogP 5.93, HBA 3, HBD 2, PSA 34.3, QED 0.34
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)CC1=O
InChIKey: SWKXKPAOZMMEBD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 594.77, ALogP 6.76, HBA 7, HBD 1, PSA 96.38, QED 0.36
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIKey: DDSFKIFGAPZBSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.27, ALogP 2.53, HBA 5, HBD 1, PSA 89.9, QED 0.69
Compound (SMILES): c1csc(Cc2ccc(OCCN3CCCC3)cc2)n1
InChIKey: BWRIUOMUWPGVPO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 288.42, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82