lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1
InChIKey: RWFSSGIYTQCWMB-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 240.35, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.81
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)NCCOC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: DIDPKRFZFROQIV-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 511.61, ALogP 1.9, HBA 9, HBD 3, PSA 140.62, QED 0.28
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WYEWOIOFHXNSNW-IAPPQJPRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 600.78, ALogP 3.29, HBA 6, HBD 5, PSA 167.69, QED 0.16
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)N1CCOCC1)NO
InChIKey: VQWLMWWSSYJPOW-NOZRDPDXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 579.14, ALogP 2.99, HBA 6, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN(C)C)cc1
InChIKey: FWRANZUQAGPBMV-FTJBHMTQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 516.73, ALogP 3.74, HBA 5, HBD 4, PSA 110.77, QED 0.15
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIKey: FUPVQKDKIXJWIU-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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]2c2nnc(-c4ccccc4)o2)N3C)cc1
InChIKey: MRDOIVGFARRMGI-UEKLYDJUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
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-OAHAVBBTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): Sc1nc2ccc(-c3cccc(Cl)c3)cc2n1Cc1ccccc1
InChIKey: LODKNPWLMHMIRL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor was measured
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.87, ALogP 5.69, HBA 3, HBD 1, PSA 17.82, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3c(c2)nc(O)n3Cc2ccccc2)c1
InChIKey: IFPXBLQVJULITA-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 345.36, ALogP 4.37, HBA 5, HBD 1, PSA 81.19, QED 0.44
Compound (SMILES): Oc1nc2cc(-c3cccc(Cl)c3)ccc2n1Cc1ccccc1
InChIKey: JTJWERWUFWISDB-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 334.81, ALogP 5.11, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIKey: ADXSZLCTQCWMTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR beta
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
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: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
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: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
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: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.42, ALogP 3.52, HBA 4, HBD 1, PSA 67.26, QED 0.61
Compound (SMILES): Oc1nc2cc(C(F)(F)F)cnc2nc1O
InChIKey: XGOZYDUFQQOSLB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 231.13, ALogP 1.45, HBA 5, HBD 2, PSA 79.13, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccc(F)cc1-c1ccccc1
InChIKey: IBRRMWAYJVCIAO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR gamma
Measurement: EC50 = 1779 nM (pChEMBL 5.75)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
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 = 22 nM (pChEMBL 7.659999847412109)
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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist 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): 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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
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: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 261.73, ALogP 4.32, HBA 3, HBD 1, PSA 33.12, QED 0.71
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: Binding affinity towards progesterone receptor was measured
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.43, ALogP 4.95, HBA 5, HBD 1, PSA 60.96, QED 0.32
Compound (SMILES): CC1=C(C)C(=O)C(/C(=C/CCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIKey: YKGIXGOMOSUPPZ-RQZCQDPDSA-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 = 7200 nM (pChEMBL 5.139999866485596)
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: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 297.4, ALogP 4.16, HBA 3, HBD 0, PSA 47.03, QED 0.77
Compound (SMILES): CC1=C(CCC(=O)O)C(=O)C(C)=C(Cc2cccnc2)C1=O
InChIKey: WCSPQWYYYYNWPC-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.33, ALogP 2.27, HBA 4, HBD 1, PSA 84.33, QED 0.84
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@@H]2c2nnc(-c4ccccc4)o2)N3C)cc1
InChIKey: MRDOIVGFARRMGI-WCHWRFHJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIKey: DTTLUQGMHTYYCT-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 = 9300 nM (pChEMBL 5.03000020980835)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity on Thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 375.54, ALogP 5.25, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MAJVEPABMWEJIP-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 6.35 nM (pChEMBL 8.199999809265137)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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 = 1905.46 nM (pChEMBL 5.71999979019165)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
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: Concentration required for inhibition of [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 610.72, ALogP 2.19, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC
InChIKey: MJKCGAHOCZLYDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
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: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 8.15 nM (pChEMBL 8.09000015258789)
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: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
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: 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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 263.3, ALogP 3.02, HBA 3, HBD 0, PSA 47.03, QED 0.84
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
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: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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 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 = 1.68 nM (pChEMBL 8.779999732971191)
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 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 = 1.26 nM (pChEMBL 8.899999618530273)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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(c2cccnc2)c2cccc(/C=C(\C)C(=O)O)c2)=C(C)C1=O
InChIKey: HUIYNYIXQMBNPO-SDNWHVSQSA-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 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: 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 = 100 nM (pChEMBL 7)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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: 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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 297.31, ALogP 2.05, HBA 4, HBD 1, PSA 84.33, QED 0.68
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 pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 289.26, ALogP 4.39, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=C(CN1CCC[C@H](NC(=O)OCc2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: NUIYKLVTFABZQM-QPKCZYJBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human full length recombinant carbonic anhydrase 6 by stopped flow CO2 hydrase assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CCCCc1nn(-c2ccccc2-c2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GFSGCZQJHQAQAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 554.65, ALogP 7.02, HBA 6, HBD 2, PSA 109.58, 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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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: Effective concentration required for agonistic activity in CV-1 cells expressing RXR-alpha
Measurement: EC50 = 1024 nM (pChEMBL 5.989999771118164)
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: Effective concentration required for agonistic activity in CV-1 cells expressing RXR-alpha
Measurement: EC50 = 1438 nM (pChEMBL 5.840000152587891)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
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: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 325.45, ALogP 4.94, HBA 3, HBD 0, PSA 47.03, QED 0.53
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.41, ALogP -0.35, HBA 7, HBD 3, PSA 134.27, QED 0.55
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 530.66, ALogP 2.51, HBA 8, HBD 5, PSA 151.34, QED 0.29
Compound (SMILES): CCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RHSCVUDKMZMOPM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 609.94, ALogP 7.79, HBA 7, HBD 1, PSA 98.58, QED 0.16
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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): O=C1C[C@H](NC(=O)[C@@H]2CS[C@@H]3CCC[C@H](NC(=O)OCc4ccccc4)C(=O)N32)C(O)O1
InChIKey: WFAFPBUNRGYZDA-IPGUZUCZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.51, ALogP 0.49, HBA 8, HBD 3, PSA 134.27, QED 0.54
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration required for agonistic activity in CV-1 cells expressing RXR-alpha
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 522.59, ALogP 2.22, HBA 8, HBD 4, PSA 182.84, QED 0.25
Compound (SMILES): CC(=O)Oc1ccccc1C1=C(c2ccc(S(C)(=O)=O)cc2)COC1=O
InChIKey: IPTPHQMMQGXSIC-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 372.4, ALogP 2.48, HBA 6, HBD 0, PSA 86.74, QED 0.61
Compound (SMILES): Cc1cc([C@H]2C(c3ccc(Cl)cc3)C[C@H]3CCC2N3C)on1
InChIKey: WLNOBDJFKJQIMO-IDMDMSBLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Tested for affinity against cloned mammalian dopamine autoreceptor (DA) D2 receptors expressed in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 551.67, ALogP 4.87, HBA 5, HBD 1, PSA 86.79, QED 0.39
Compound (SMILES): CCCCc1nn(-c2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XFUMQLDTGSSFHR-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 506.61, ALogP 5.83, HBA 7, HBD 1, PSA 98.58, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-LAIFJWIASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Compound was tested for competitive inhibition of hepatitis C virus (HCV) serine protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NCCc1c[nH]cn1)C(C)C)C(=O)O
InChIKey: RDECPKAPXFKZRQ-FKBYEOEOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 501.65, ALogP 1.84, HBA 6, HBD 4, PSA 127.42, QED 0.35
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: DNA polymerase iota (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA4
Assay: Inhibition of human recombinant DNA polymerase iota expressed in Baculovirus expression system using TAMRA/BHQ-2-labeled primer/template measured at 2 to 6 mins by reporter-strand displacement assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: FKENQMMABCRJMK-RITPCOANSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.24, ALogP -0.79, HBA 4, HBD 1, PSA 91.75, QED 0.6
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIKey: XBJBPGROQZJDOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.34, ALogP 1.7, HBA 5, HBD 1, PSA 65.78, QED 0.89
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIKey: OGJPXUAPXNRGGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.34, ALogP 1.27, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding constant for AKT2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding constant for full-length ERK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CC(N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84