lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIKey: ADXSZLCTQCWMTE-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 330.19, ALogP 3.3, HBA 5, HBD 3, PSA 89.85, QED 0.63
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: YDJABWPMZKPOCN-JODANDAUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamma
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.55, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1
InChIKey: BARYHSADJVEXIX-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 290.41, ALogP 3.98, HBA 2, HBD 0, PSA 27.03, QED 0.85
Compound (SMILES): CCC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: TYYIXERJKMDZBL-FQNRMIAFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 242.37, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4cnccc4s3)C2=O)c1
InChIKey: AWWJKLUXUPMJND-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): CC1=C(C)C(=O)C(C(C)c2cccnc2)=C(C)C1=O
InChIKey: PBWLXDGSIPDOLK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 255.32, ALogP 2.99, HBA 3, HBD 0, PSA 47.03, QED 0.76
Compound (SMILES): CCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: AQJKAHQHXCHLRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 269.34, ALogP 3.38, HBA 3, HBD 0, PSA 47.03, QED 0.79
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCO)c2cccnc2)=C(C)C1=O
InChIKey: QSLFOEUQWXCPOX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 327.42, ALogP 3.52, HBA 4, HBD 1, PSA 67.26, QED 0.61
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 RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR beta
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nnc(C)o2)N3C)cc1
InChIKey: LDPBOZPXRRZSDG-VXLLPVPCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 297.4, ALogP 3.42, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CCCN1CCN(c2ccccc2OC)CC1
InChIKey: CXGGCNYHKKNQGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 234.34, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 609.79, ALogP 1.57, HBA 7, HBD 5, PSA 166.17, QED 0.11
Compound (SMILES): Oc1nc2ccc(-c3cccc(Cl)c3)cc2s1
InChIKey: RFTDPFXJASAPPG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor was measured
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 261.73, ALogP 4.32, HBA 3, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@@H]2c2nnc(-c4ccccc4)o2)N3C)cc1
InChIKey: MRDOIVGFARRMGI-WCHWRFHJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 359.47, ALogP 4.78, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: PQJGWYQPOHCEDO-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)cc4c3)C2=O)c1
InChIKey: FVWQYYWQCOZOPD-FQEVSTJZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
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 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 375.54, ALogP 5.25, HBA 4, HBD 0, PSA 29.02, QED 0.63
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 621.2, ALogP 3.64, HBA 6, HBD 5, PSA 167.69, QED 0.15
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2cc(-c4ccccc4)no2)N3C)cc1
InChIKey: SSEYJTZXHQMBJU-WGYUTPKQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 463.97, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.29
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nn[nH]n2)N3C)cc1
InChIKey: IRDNGZDBZVKRTL-URGYJCLVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 283.38, ALogP 2.24, HBA 4, HBD 1, PSA 57.7, QED 0.92
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC
InChIKey: MJKCGAHOCZLYDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4cccnc4s3)C2=O)c1
InChIKey: SKJBLMYZIUFJJM-HNNXBMFYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 365.5, ALogP 0.92, HBA 4, HBD 4, PSA 87.3, QED 0.49
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: AAEKULYONKUBOZ-WQUXRXDGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 587.74, ALogP 3.58, HBA 6, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1
InChIKey: WYPLWOJSDQFHPG-FQEVSTJZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 990 nM (pChEMBL 6)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 463.97, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.29
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1
InChIKey: WCGRPZYMHYKYHQ-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCO)c2cccnc2)=C(C)C1=O
InChIKey: JHIMZIRSNXIKSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 313.4, ALogP 3.13, HBA 4, HBD 1, PSA 67.26, QED 0.65
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor delta 1
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.6, ALogP 3.63, HBA 5, HBD 3, PSA 71.96, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1
InChIKey: VCOMYMMMFREKQC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 289.26, ALogP 4.39, HBA 3, HBD 1, PSA 37.81, QED 0.76
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydrase assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
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), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against IL-1 beta converting enzyme
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 325.45, ALogP 4.94, HBA 3, HBD 0, PSA 47.03, QED 0.53
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
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)NCCc3ccc(N)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: MLSRCZVEQHUNSA-JTOWCYLCSA-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 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 530.66, ALogP 2.51, HBA 8, HBD 5, PSA 151.34, QED 0.29
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): CCOc1c(-c2[nH]nc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: LWXJNLCQFQPZKN-MHWRWJLKSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 6.36, HBA 3, HBD 2, PSA 75.21, QED 0.45
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: XYCLCQKXZDTEIE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.59, ALogP 2.22, HBA 8, HBD 4, PSA 182.84, QED 0.25
Compound (SMILES): Cc1cc([C@H]2C(c3ccc(Cl)cc3)C[C@H]3CCC2N3C)on1
InChIKey: WLNOBDJFKJQIMO-IDMDMSBLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 316.83, ALogP 4.37, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): Cc1noc([C@H]2C(c3ccc(Cl)cc3)C[C@H]3CCC2N3C)n1
InChIKey: VULTYTWXYKTCJU-LMPOIIKSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 317.82, ALogP 3.77, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXOKIJAEZHPQKJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.67, ALogP 6.18, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): C=CCN1CCC2c3cccc(C#N)c3CCC21
InChIKey: ZOXQOLDAOFYVMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3CSCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXOKIJAEZHPQKJ-HHHXNRCGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 519.67, ALogP 6.18, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CS(=O)(=O)CCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: HTQQJZUIIOPAEI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 551.67, ALogP 4.87, HBA 5, HBD 1, PSA 86.79, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cnc5ccccc5c4)CC3)C1CO2
InChIKey: SWMRFMZFBGUQMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.56, ALogP 3.18, HBA 8, HBD 0, PSA 68.65, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cccc5ccccc45)CC3)C1CO2
InChIKey: JNMSRIDVZNTYJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 426.32, ALogP 4.19, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccc5ncccc5c4)CC3)C1CO2
InChIKey: APNJYYQXBHETAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 474.56, ALogP 3.18, HBA 8, HBD 0, PSA 68.65, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4csc5ccccc45)CC3)C1CO2
InChIKey: SNKCREOVGWDJDI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 479.6, ALogP 3.85, HBA 8, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccc5ccccc5c4)CC3)C1CO2
InChIKey: XHLHZPFSBCZVEA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C(\C)c4ccccc4)CC3)C1CO2
InChIKey: YMYZKGIHGMHZDL-DJKKODMXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CO2
InChIKey: JWYUBODPEUBFLH-CPNJWEJPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYPYYCAJJQRRHV-BTDLAOMPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of dog plasma renin activity
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 801.98, ALogP 1.81, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OC2CCCCC2)cc1
InChIKey: KFASYAQTQCGPKV-YLFCFFPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme (TACE)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.48, ALogP -0.64, HBA 8, HBD 5, PSA 156.63, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCc4ccccc4)CC3)C1CO2
InChIKey: AVVCHEPXGGYIRM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.54, ALogP 2.68, HBA 7, HBD 0, PSA 55.76, QED 0.66
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LQZDEWIIFWHTLX-BSDSXHPESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme (TACE)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 438.46, ALogP -0.77, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity for the Human Dopamine receptor D3 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity for the Human Dopamine receptor D3 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): FC(F)(F)c1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: JFFIIIVILGKQSZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity for the Human Dopamine receptor D3 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.37, ALogP 4.07, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity for the Human Dopamine receptor D3 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-IRCOFANPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme (TACE)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QPAMXNZWXFZISY-SDNWHVSQSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity for retinoic acid receptor RXR beta in transcriptional activation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCOCCOc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: AHSZJHCTCQGTRY-GBJTYRQASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme (TACE)
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 420.44, ALogP -1.94, HBA 9, HBD 5, PSA 165.86, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-WYUUTHIRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme (TACE)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-USZNOCQGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme (TACE)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]U-69593 binding to guinea pig cerebellar membranes
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1452.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(CC1CC1)CC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XMFJUPAXGQSFIW-FOMVZIENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]U-69593 binding to guinea pig cerebellar membranes
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1470.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OHPCANLMUJRLSF-GOWLZWIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in absence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1542.9
Compound (SMILES): CC1=C(SCCO)C(=O)c2ccccc2C1=O
InChIKey: MZIOEPIEDDJOPP-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 248.3, ALogP 2.07, HBA 4, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NJLPYJKKKSBCSK-WDCKUFQWSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 receptor transfected in HEK293T cells
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 601.77, ALogP 8.44, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2C(=O)NO)cc1
InChIKey: FABJTKDLHAAFNV-DGAVXFQQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.43, ALogP -0.55, HBA 8, HBD 3, PSA 134.63, QED 0.45
Compound (SMILES): NCCCC1CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)SCCN(Cc3cccc4ccccc34)C(=O)C12
InChIKey: DPGNBBMMTWINDM-NDORLILTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory concentration required for somatostatin 4 receptor in radioligand binding assay ([125I]Tyr11-SRIF)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.76, ALogP 5.35, HBA 4, HBD 2, PSA 82.43, QED 0.32
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-QCNOEVLYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: DSYBQTPGBPZMKO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 928-1297
Measurement: Ki = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMCVJFCDPDUAPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.27-0.34
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): NC1=NC(c2ccccc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: VNPFRENABXECQF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 299.77, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: NXPNPFPVJPLLLG-JLHYYAGUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity for retinoic acid receptor RXR alpha in transcriptional activation assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.5, ALogP 5.75, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: HMBSMLATJKWAHH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 414.55, ALogP 5.02, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): Cc1cc(O)cc2c1S[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: ATTRNIIVHKTCGI-IAPPQJPRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 199.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1
InChIKey: CVKQGSBGAGUZJD-NRFANRHFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.97, ALogP 4.9, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): c1ccc(CN2CCC(CCc3noc4ccccc34)CC2)cc1
InChIKey: PEZZRWUONLGRDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 320.44, ALogP 4.67, HBA 3, HBD 0, PSA 29.27, QED 0.68
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: MKKPRLAUMQVIGT-QNKLTTAESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in absence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1402.72
Compound (SMILES): CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: WHWDLTBBQLJYCJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 237.69, ALogP 1.14, HBA 5, HBD 2, PSA 80, QED 0.77
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)SCCN(Cc2cccc3ccccc23)C1=O
InChIKey: SXFAVCVNXOMZST-VSGBNLITSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory concentration required for somatostatin 4 receptor in radioligand binding assay ([125I]Tyr11-SRIF)
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 514.7, ALogP 4.62, HBA 4, HBD 3, PSA 91.22, QED 0.3
Compound (SMILES): CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C1
InChIKey: QBBNRIPQRWMMNR-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
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](O)[C@H](OC(=O)NCCC(=O)OCC)[C@@]2(C)O1
InChIKey: ZIMFERCPRMHCGI-ZHIJWZGUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.61, ALogP 1.64, HBA 9, HBD 4, PSA 151.62, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CFPWTFGNSPUUJD-RWKXLGHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in absence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1416.74
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: PUPCCTCXOWBBTI-JHLTVMAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]U-69593 binding to guinea pig cerebellar membranes
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1442.78