lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)c(Cl)nc2nc(O)c(O)nc12
InChIKey: WCMJWYADDAGBOF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 246.05, ALogP 2.05, HBA 5, HBD 2, PSA 79.13, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccc(F)cc1-c1ccccc1
InChIKey: IBRRMWAYJVCIAO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 572.11, ALogP 6.98, HBA 4, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCUYSUZEBJQJPS-YWRSBGDESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR gamma
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 352.52, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: NSUMJVKYPHTODI-FPIZNTTDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR beta
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): Sc1nc2cc(-c3cccc(Cl)c3)ccc2n1Cc1ccccc1
InChIKey: ORFNUVUYIRTZOK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.87, ALogP 5.69, HBA 3, HBD 1, PSA 17.82, QED 0.47
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN)[C@H](O)[C@@]2(C)O1
InChIKey: FZUDZWVEMLXJJP-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.56, ALogP 0.64, HBA 8, HBD 5, PSA 151.34, QED 0.39
Compound (SMILES): Cc1c(Cl)c(Cl)[n+]([O-])c2nc(O)c(O)nc12
InChIKey: LMDXBSXFADPIGA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 262.05, ALogP 1.29, HBA 5, HBD 2, PSA 93.18, QED 0.42
Compound (SMILES): [O-][n+]1c(Cl)c(Cl)cc2nc(O)c(O)nc21
InChIKey: WTNAHNSTLDMDOU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 248.03, ALogP 0.98, HBA 5, HBD 2, PSA 93.18, QED 0.41
Compound (SMILES): COc1ccc2c(Nc3ccccc3)ncnc2c1
InChIKey: LHBIFPBTEJYQLV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nnc(C)o2)N3C)cc1
InChIKey: LDPBOZPXRRZSDG-VXLLPVPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 297.4, ALogP 3.42, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc3ccccc3n2)CC1
InChIKey: KJNPCXZBICRIFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 337.43, ALogP 2.26, HBA 6, HBD 0, PSA 46.42, QED 0.71
Compound (SMILES): CCCN1CCN(c2ccccc2OC)CC1
InChIKey: CXGGCNYHKKNQGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 234.34, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2c2ccccc2)CC1
InChIKey: HMSHDJLBXUWAQR-JTSJOTPCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 617.15, ALogP 6.39, HBA 6, HBD 0, PSA 96.23, QED 0.15
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Nc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: MJMYCJSNBBYTCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 236.28, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HLSQLCOADIMQBK-QYZOEREBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.56, ALogP 1.29, HBA 5, HBD 5, PSA 150.62, QED 0.23
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCNS(=O)(=O)N2CCOCC2)cc1
InChIKey: CWNLQOSKBPEJOV-FTJBHMTQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 609.79, ALogP 1.57, HBA 7, HBD 5, PSA 166.17, QED 0.11
Compound (SMILES): C=CC1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIKey: YUMQBLSWIPRSGU-CLAQOYJQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 686.81, ALogP 5.34, HBA 8, HBD 3, PSA 156.39, QED 0.24
Compound (SMILES): Oc1nc2ccc(-c3cccc(Cl)c3)cc2s1
InChIKey: RFTDPFXJASAPPG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 261.73, ALogP 4.32, HBA 3, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COC(=O)N(CC1CCCC1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2c2ccccc2)CC1
InChIKey: AYBYDZGKZJGCDX-LBNVMWSVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.13, ALogP 5.92, HBA 4, HBD 0, PSA 53.09, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3nc(S)n(Cc4ccccc4)c3c2)c1
InChIKey: RZKXRZWOXZPSBJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.43, ALogP 4.95, HBA 5, HBD 1, PSA 60.96, QED 0.32
Compound (SMILES): COC(=O)N(CC1CCCC1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1
InChIKey: OKWPNFAMBNYWLU-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 503.69, ALogP 5.27, HBA 4, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): CC1=C(C)C(=O)C(/C(=C/CCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIKey: YKGIXGOMOSUPPZ-RQZCQDPDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 353.42, ALogP 3.91, HBA 4, HBD 1, PSA 84.33, QED 0.59
Compound (SMILES): CCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: FXYFIMZZNRLYOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 297.4, ALogP 4.16, HBA 3, HBD 0, PSA 47.03, QED 0.77
Compound (SMILES): COc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: CDWGVMQLDOQALI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.19, ALogP 4.14, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MAVKGSSRIBVAGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.16, ALogP 4.04, HBA 5, HBD 1, PSA 80.95, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: LJMGWHXMJIZVDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.26, ALogP 3.28, HBA 5, HBD 1, PSA 80.95, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2nc3ccccc3n2)CC1
InChIKey: RPROZLOYHFRZSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.48, ALogP 3.04, HBA 6, HBD 0, PSA 46.42, QED 0.6
Compound (SMILES): CC1=C(CCC(=O)O)C(=O)C(C)=C(Cc2cccnc2)C1=O
InChIKey: WCSPQWYYYYNWPC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 299.33, ALogP 2.27, HBA 4, HBD 1, PSA 84.33, QED 0.84
Compound (SMILES): CCN1CCN(c2ccccc2OC)CC1
InChIKey: VLKJSRWSKNCNBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 220.32, ALogP 1.84, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@@H]2c2nnc(-c4ccccc4)o2)N3C)cc1
InChIKey: MRDOIVGFARRMGI-WCHWRFHJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.47, ALogP 4.78, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@H]2c1nnc(-c2ccccc2)o1
InChIKey: BTMJKIPIYJYOOV-YNIZLOQISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): COC(=O)N(CC1CCCC1)C1CCN(C[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)CC1
InChIKey: GDFLQYPZLFZIII-MFMCTBQISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 489.7, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIKey: DTTLUQGMHTYYCT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.43, ALogP 4.01, HBA 4, HBD 1, PSA 84.33, QED 0.56
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: PQJGWYQPOHCEDO-ZDUSSCGKSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Binding affinity on bovine pancreatic trypsin enzyme
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): Cc1c(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(=N)N)c3)C2=O)sc2ccc(Cl)cc12
InChIKey: LQWIPPFSKXCADI-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.01, ALogP 3.23, HBA 5, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/C1=C(C)C(=O)C(Cc2cccnc2)=C(C)C1=O
InChIKey: JJVSDQLFLSLTPQ-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.36, ALogP 2.53, HBA 5, HBD 0, PSA 73.33, QED 0.47
Compound (SMILES): CC1=C(/C=C(\C)C(=O)O)C(=O)C(C)=C(Cc2cccnc2)C1=O
InChIKey: BKSUCFRITJUIKS-JXMROGBWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 311.34, ALogP 2.44, HBA 4, HBD 1, PSA 84.33, QED 0.68
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: DLVMGJPGJHCIJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 304.27, ALogP 3.97, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)cc4c3)C2=O)c1
InChIKey: FVWQYYWQCOZOPD-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.53, ALogP 1.79, HBA 5, HBD 4, PSA 142.37, QED 0.26
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@H]2c1nc2ccccc2s1
InChIKey: VNCQCMIYVRPIMZ-PCQDHPLQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 368.93, ALogP 5.68, HBA 3, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC1CSCCN1C2
InChIKey: LSADLCFIPFOYOF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 533.7, ALogP 6.49, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nnc(-c4ccccc4)s2)N3C)cc1
InChIKey: FLEIMPOVUVKMAS-UEKLYDJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 375.54, ALogP 5.25, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCn2nnc3ccccc32)CC1
InChIKey: CZDWXDSOSZZJJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 337.43, ALogP 2.26, HBA 6, HBD 0, PSA 46.42, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCn2nnc3ccccc32)CC1
InChIKey: CMDFESOYJXRUSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.45, ALogP 2.65, HBA 6, HBD 0, PSA 46.42, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCn2nc3ccccc3n2)CC1
InChIKey: VFVXNLBMVIUSTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 351.45, ALogP 2.65, HBA 6, HBD 0, PSA 46.42, QED 0.68
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MAJVEPABMWEJIP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 574.61, ALogP 6.85, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)NO)cc1
InChIKey: NLAVZJASCRYXPN-SQHAQQRYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 621.2, ALogP 3.64, HBA 6, HBD 5, PSA 167.69, QED 0.15
Compound (SMILES): O=C(NCO)c1cccnc1
InChIKey: JRFKIOFLCXKVOT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 152.15, ALogP -0.24, HBA 3, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2c(Nc3ccccc3)ncnc2c1
InChIKey: FHPNEDYOQKPVMZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 266.26, ALogP 3.28, HBA 5, HBD 1, PSA 80.95, QED 0.58
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2cc(-c4ccccc4)no2)N3C)cc1
InChIKey: SSEYJTZXHQMBJU-WGYUTPKQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 358.49, ALogP 5.38, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: OMACGBWDDJLXNR-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: VWOKJHQJMHGXMV-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.97, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.29
Compound (SMILES): Oc1nc2cc(Br)c(Cl)nc2nc1O
InChIKey: LSQFBNFUDYZKJS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 276.48, ALogP 1.85, HBA 5, HBD 2, PSA 79.13, QED 0.72
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nn[nH]n2)N3C)cc1
InChIKey: IRDNGZDBZVKRTL-URGYJCLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 283.38, ALogP 2.24, HBA 4, HBD 1, PSA 57.7, QED 0.92
Compound (SMILES): NC(=O)CC(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: ITYBJVDZGONFLU-SHRBOKANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 610.72, ALogP 2.19, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CC(N)c1ccc(O)cc1
InChIKey: GIWQDLVBONLWRW-MMEARPQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 610.72, ALogP 2.19, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): COC1=C(OC)C(=O)C(Cc2cccnc2)=C(C)C1=O
InChIKey: AWQQDKNKCFOJAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 273.29, ALogP 1.6, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC
InChIKey: MJKCGAHOCZLYDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: RZBBKHCMKJSCKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.16, ALogP 4.04, HBA 5, HBD 1, PSA 80.95, QED 0.57
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4cccnc4s3)C2=O)c1
InChIKey: SKJBLMYZIUFJJM-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.53, ALogP 1.66, HBA 6, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1nn[nH]n1
InChIKey: YLPPOMPCVPFTDT-RYSNWHEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 303.8, ALogP 2.59, HBA 4, HBD 1, PSA 57.7, QED 0.93
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: RMAHZBKEPFXNHG-GJZGRUSLSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.5, ALogP 0.92, HBA 4, HBD 4, PSA 87.3, QED 0.49
Compound (SMILES): COC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@](C)(O)[C@H]2OC)OC(C)C(O)C1O
InChIKey: PGCZNTNNZCKKFG-YZSUGWMWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 544.51, ALogP 0.37, HBA 12, HBD 5, PSA 189.28, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](OC2OC(C)C(O)C(O)C2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O
InChIKey: ZJSZPCRXLCONMI-GFSCODLRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 680.6, ALogP 2.58, HBA 15, HBD 4, PSA 213.81, QED 0.23
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: AAEKULYONKUBOZ-WQUXRXDGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: VNBAVMHWKPMKEO-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.99, ALogP 1.9, HBA 7, HBD 4, PSA 155.26, QED 0.18
Compound (SMILES): O=C(C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(=O)(=O)O)cc1)NO
InChIKey: YQELKCVHKSQHTN-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 587.74, ALogP 3.58, HBA 6, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): Cc1c(Br)c(Cl)nc2nc(O)c(O)nc12
InChIKey: GHDPGDDOALNUJY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.5, ALogP 2.16, HBA 5, HBD 2, PSA 79.13, QED 0.73
Compound (SMILES): Oc1nc2cc(I)c(Cl)nc2nc1O
InChIKey: MKSZPHVRHUPQAF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 323.48, ALogP 1.69, HBA 5, HBD 2, PSA 79.13, QED 0.57
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1
InChIKey: WYPLWOJSDQFHPG-FQEVSTJZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
Compound (SMILES): CC1=C(Cc2cccnc2)C(=O)c2ccccc2C1=O
InChIKey: WLIXDRCIBTVQMR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 263.3, ALogP 3.02, HBA 3, HBD 0, PSA 47.03, QED 0.84
Compound (SMILES): CC1=C(C)C(=O)C(C(c2cccnc2)c2cccc(CCC(=O)O)c2)=C(C)C1=O
InChIKey: QPZRDAAPPWGBHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.45, ALogP 4.04, HBA 4, HBD 1, PSA 84.33, QED 0.75
Compound (SMILES): CC1=C(C)C(=O)C(C(c2cccnc2)c2cccc(/C=C/C(=O)O)c2)=C(C)C1=O
InChIKey: WTXUUHOGSMLFHZ-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 387.44, ALogP 4.12, HBA 4, HBD 1, PSA 84.33, QED 0.62
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccnc(Cl)c4s3)C2=O)c1
InChIKey: QWKBVYMYRJYVKE-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIKey: YKGCSYPWCNHLIO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 369.46, ALogP 4.4, HBA 4, HBD 1, PSA 84.33, QED 0.52
Compound (SMILES): CC(=O)OCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: AYLXKTLSSDOULH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.43, ALogP 3.7, HBA 5, HBD 0, PSA 73.33, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1
InChIKey: MJALKSPFTYWAAL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: MXYHBEGHRXMSNT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 282.3, ALogP 2.23, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: QFGHSAAJZBLSSS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: VKAXETCMCIQPMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.56, ALogP 1.83, HBA 8, HBD 4, PSA 182.84, QED 0.26
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: NTFWSCPFRKNWEI-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor Xa
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)nc4s3)C2=O)c1
InChIKey: CJDKAQIZZDHRSP-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.97, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.29
Compound (SMILES): CC(=O)Oc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)c1
InChIKey: CLRGHUBHANRUMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration of compound required to inhibit Prostaglandin G/H synthase 1 enzyme was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.4, ALogP 2.48, HBA 6, HBD 0, PSA 86.74, QED 0.61
Compound (SMILES): CC(=O)Oc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: FXVJCDBNHDKTKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration of compound required to inhibit Prostaglandin G/H synthase 1 enzyme was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.4, ALogP 2.48, HBA 6, HBD 0, PSA 86.74, QED 0.61
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1
InChIKey: WCGRPZYMHYKYHQ-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1c[nH]c2ccccc12
InChIKey: YZPNSMZMPLDMPS-FAPGNOQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 610.72, ALogP 2.19, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CC1=C(C)C(=O)C(C(c2cccnc2)c2cccc(/C=C(\C)C(=O)O)c2)=C(C)C1=O
InChIKey: HUIYNYIXQMBNPO-SDNWHVSQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.46, ALogP 4.51, HBA 4, HBD 1, PSA 84.33, QED 0.59
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCO)c2cccnc2)=C(C)C1=O
InChIKey: JHIMZIRSNXIKSN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.4, ALogP 3.13, HBA 4, HBD 1, PSA 67.26, QED 0.65
Compound (SMILES): Nc1ccc2c(Nc3cccc(C(F)(F)F)c3)ncnc2c1
InChIKey: BUWHCUHUJIETCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 304.27, ALogP 3.97, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): C#CCN(Cc1ccc2nc(Cl)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: YLIGHWKUGQLRMA-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.95, ALogP 3.58, HBA 6, HBD 3, PSA 129.06, QED 0.26
Compound (SMILES): CN(C)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: SPFMVQVYVXCFJS-PCYNRASCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1
Measurement: Ki = 0.823 nM (pChEMBL 9.09000015258789)
Descriptors: MW 471.6, ALogP 3.63, HBA 5, HBD 3, PSA 71.96, QED 0.54
Compound (SMILES): CC1=C(/C=C/C(=O)O)C(=O)C(C)=C(Cc2cccnc2)C1=O
InChIKey: FWYMXDCTWDZIGJ-AATRIKPKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.31, ALogP 2.05, HBA 4, HBD 1, PSA 84.33, QED 0.68
Compound (SMILES): COc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: GKRKTKNUATZSTP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1
InChIKey: VCOMYMMMFREKQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 289.26, ALogP 4.39, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Ic1cccc(Nc2ncnc3ccccc23)c1
InChIKey: LCUWAJDEGKZDMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.16, ALogP 3.98, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): O=C(CN1CCC[C@H](NC(=O)OCc2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: NUIYKLVTFABZQM-QPKCZYJBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 405.41, ALogP -0.35, HBA 7, HBD 3, PSA 134.27, QED 0.55
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCCF
InChIKey: UFMSWCORDTZMFE-UKDZHJSKSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 416.58, ALogP 7.01, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53615
Assay: Inhibition of Saccharomyces cerevisiae recombinant CA expressed in Escherichia coli by stopped-flow CO2 hydrase assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1
InChIKey: PXSJHZDVAPTMRG-BHDXBOSCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 582.7, ALogP 5.74, HBA 6, HBD 0, PSA 96.23, QED 0.17
Compound (SMILES): COc1cccc(C(=O)N2C[C@H](CN3CCC(c4ccccc4)CC3)[C@@H](c3ccccc3)C2)c1
InChIKey: ZQEOVIGCJKBSNH-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.61, ALogP 5.43, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: ISEJXEBPPGQCCY-XTEPFMGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.61, ALogP 5.43, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): CCCCc1nn(-c2ccccc2-c2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GFSGCZQJHQAQAG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 554.65, ALogP 7.02, HBA 6, HBD 2, PSA 109.58, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QBAIFEHUMQOWLP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 523.55, ALogP 5.26, HBA 8, HBD 2, PSA 152.72, QED 0.19
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCC[C@@H]3CCC[C@H](NC(=O)OCc4ccccc4)C(=O)N32)C(O)O1
InChIKey: VZBQJMYCHGRDBC-MLAIWNIGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 459.5, ALogP 0.97, HBA 7, HBD 3, PSA 134.27, QED 0.56
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)nc4c3)C2=O)c1
InChIKey: CZZBZHWZQVAYPZ-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.51, ALogP 1.18, HBA 6, HBD 4, PSA 155.26, QED 0.33
Compound (SMILES): CCOc1c(-c2noc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: RKEPFESSUYKZDD-MHWRWJLKSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.51, ALogP 6.63, HBA 4, HBD 1, PSA 72.56, QED 0.45
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2scc(-c3cc(C(C)C)cc(C(C)C)c3O)c2c1
InChIKey: NMHQVMAYMWJCJH-OVCLIPMQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 394.54, ALogP 7.01, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: SABFJWVYQJBZOW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 478.53, ALogP 2.2, HBA 7, HBD 4, PSA 173.61, QED 0.31
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QCMADQHNGQWKGW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): CCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: MHQOLAHBVMQEIB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.45, ALogP 4.94, HBA 3, HBD 0, PSA 47.03, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccc(O)c3)C(=O)OC2)cc1
InChIKey: JLEDIMWIHDETBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration of compound required to inhibit Prostaglandin G/H synthase 2 enzyme was determined
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.36, ALogP 2.26, HBA 5, HBD 1, PSA 80.67, QED 0.87
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1CC[C@H](NC(=O)OCc2ccccc2)C1=O
InChIKey: WTUBVGCACKUUOI-HEACJYEFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.41, ALogP -0.35, HBA 7, HBD 3, PSA 134.27, QED 0.55
Compound (SMILES): N#Cc1ccc(OCc2cccnc2)cc1/C=C(/C(=O)O)c1ccccc1
InChIKey: NXGXEWUTBNPEAZ-CIAFOILYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.38, ALogP 4.16, HBA 4, HBD 1, PSA 83.21, QED 0.53