lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2[nH]c(C3=CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: FTCUBQDATNLTBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 323.83, ALogP 4.51, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CCO/C(O)=C1\CN2CCCC(C2)C1=O
InChIKey: QXLHEORBUDQVTH-PKNBQFBNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M1 using [3H]QNB radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 211.26, ALogP 1.09, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: CBYPWAIEESKRSM-CZUORRHYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 405.52, ALogP 2.23, HBA 5, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DRJJNSWSNAOHJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.33, ALogP 2.76, HBA 5, HBD 1, PSA 95.3, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(Cl)cc2)cc1
InChIKey: WTSWMDMCVUDWNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 349.8, ALogP 3.15, HBA 5, HBD 0, PSA 69.28, QED 0.73
Compound (SMILES): CN(CCc1cc(Cl)c(Cl)cc1I)CCN1CCCC1
InChIKey: YREMDYBBCZPYRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 427.16, ALogP 4.17, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1
InChIKey: ASYJQHKPLFUJFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): C(CCCNCCc1ccccc1)=C(c1ccccc1)c1ccccc1
InChIKey: UONKTLYIWVZYQV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 341.5, ALogP 5.73, HBA 1, HBD 1, PSA 12.03, QED 0.49
Compound (SMILES): CCN(CC)CCCCC(c1ccccc1)c1ccccc1
InChIKey: DBPWCCWIXIGDPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 295.47, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: IVQOFBKHQCTVQV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 327.42, ALogP 2.81, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): Cc1ccc(O)c2[nH]c(C(F)(F)F)nc12
InChIKey: YRWQTOPVGJBPLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 0.18-0.31
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 216.16, ALogP 2.6, HBA 2, HBD 2, PSA 48.91, QED 0.71
Compound (SMILES): O=C1CCCC/C1=C(/O)c1ccccc1[N+](=O)[O-]
InChIKey: NKCBLMMPMABSIN-RAXLEYEMSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) enzyme
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.25, ALogP 3.01, HBA 4, HBD 1, PSA 80.44, QED 0.38
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1[N+](=O)[O-]
InChIKey: ZYLJMKJAAPUELC-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 261.23, ALogP 2.19, HBA 5, HBD 1, PSA 97.51, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: XLXSAKCOAKORKW-AQJXLSMYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1182.31
Compound (SMILES): CNC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: UTMWGWRRRXPAQY-PBHICJAKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 402.5, ALogP 1.51, HBA 5, HBD 4, PSA 112.46, QED 0.38
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)C2SC1
InChIKey: RTXOFQZKPXMALH-WSVATBPTSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C
InChIKey: OBFDETYRWRULGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.83, ALogP 6.94, HBA 8, HBD 2, PSA 113.37, QED 0.31
Compound (SMILES): CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)cc1C
InChIKey: HMDRBBLFDINQDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 617.83, ALogP 6.99, HBA 8, HBD 3, PSA 122.16, QED 0.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: ZEVMAWZDVJKZCY-FWEHEUNISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type human immunodeficiency virus (HIV-WT) protease
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 596.73, ALogP 2.25, HBA 7, HBD 5, PSA 155.09, QED 0.33
Compound (SMILES): COC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C
InChIKey: YNBZRHUURBNFEY-ASDGIDEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type human immunodeficiency virus (HIV-WT) protease
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 536.63, ALogP 1.62, HBA 6, HBD 5, PSA 149.62, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIKey: FXHUVTFENQWEEA-ZFNIRRNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus (HIV) protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 866.07, ALogP 4.37, HBA 10, HBD 7, PSA 204.42, QED 0.05
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCOCC1
InChIKey: HQHTUBCKUCJWTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 619.8, ALogP 5.79, HBA 9, HBD 2, PSA 122.6, QED 0.36
Compound (SMILES): CCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)cc1C
InChIKey: VYATXVDAIMNAAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.79, ALogP 6.46, HBA 8, HBD 3, PSA 122.16, QED 0.27
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1
InChIKey: PURZDGBWJMLXAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 616.85, ALogP 6, HBA 8, HBD 1, PSA 96.38, QED 0.37
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: USGVPHMVQJFJJD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.34, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): CCCc1nc2c(C)ccc(O)c2[nH]1
InChIKey: VWVMQRLXQMVRKU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 2.53, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: MHHCJOYFYLUHFU-CVDCTZTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 441.57, ALogP 3.87, HBA 5, HBD 4, PSA 99.69, QED 0.35
Compound (SMILES): N[C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: HFHBATSYSPNHFQ-HNNXBMFYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.41, ALogP 1.93, HBA 4, HBD 4, PSA 92.42, QED 0.61
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)NCc1ccccc1
InChIKey: BCORPMHFJPQWGD-WOJBJXKFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WNEIZOXOSDHMKM-JTSKRJEESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 495.54, ALogP 4.58, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@H](O)CN[C@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WNEIZOXOSDHMKM-VGSWGCGISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 495.54, ALogP 4.58, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): CC1CCN(CCCCCc2ccccc2)CC1
InChIKey: UKNHUIXLSVIRTO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 245.41, ALogP 4.13, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cn1cc(C(=O)C(=O)NCCc2ccccc2)c2ccccc21
InChIKey: RSJQJMVLQDBNDP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.37, ALogP 2.72, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: XRPMCYQQVUFIKU-ULWXFTFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type human immunodeficiency virus (HIV-WT) protease
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 760.89, ALogP 0.73, HBA 9, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1
InChIKey: GEXSSUCEKWLPEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 632.85, ALogP 5.71, HBA 9, HBD 2, PSA 116.61, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@H](O)CN[C@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: MHHCJOYFYLUHFU-XXBNENTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.57, ALogP 3.87, HBA 5, HBD 4, PSA 99.69, QED 0.35
Compound (SMILES): N[C@@H](CS)C(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: FLFJJCYCOPXMEA-AWEZNQCLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 316.38, ALogP 2.25, HBA 4, HBD 4, PSA 92.42, QED 0.64
Compound (SMILES): CCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: LUKGVLGXYXKAAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): FCCCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: FFENYFYUTQOUSD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.
Measurement: Ki = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 347.31, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: FYGGOGPIPBSHEF-IEBWSBKVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 399.49, ALogP 2.17, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC(C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WNEIZOXOSDHMKM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 495.54, ALogP 4.58, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in COS-7 African green monkey kidney derived cells expressing HERG Kv11.1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): c1ccc(-c2nc(NC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1
InChIKey: LJIQXEUCYVPWRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.49, ALogP 6.5, HBA 3, HBD 1, PSA 37.81, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1C
InChIKey: SAIANZNAZKQKDP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.45, ALogP 3.04, HBA 9, HBD 0, PSA 94.45, QED 0.51
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-JUZDKLSSSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: USFNQSYWKLKGHX-RTBURBONSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 399.49, ALogP 2.17, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: NDJSPXLINRRDIS-DYVFJYSZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 388.47, ALogP 1.64, HBA 4, HBD 5, PSA 123.32, QED 0.31
Compound (SMILES): [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(Cl)ccc21
InChIKey: IQTXCNFLPRCWSR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 302.75, ALogP 2.9, HBA 5, HBD 0, PSA 57.13, QED 0.4
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccc(O)cc1
InChIKey: DEDGVHPWRWYTIC-IXCJQBJRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.65, ALogP 4, HBA 5, HBD 5, PSA 127.76, QED 0.17
Compound (SMILES): COc1ccc(N2C(=O)CC3C(NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: OEPYGXGGFXLPRT-JNLGVIEDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.67, ALogP 4.12, HBA 6, HBD 3, PSA 133.07, QED 0.39
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl
InChIKey: RBGSBNPRMRNPQE-KIHHCIJBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 557.1, ALogP 1.09, HBA 6, HBD 4, PSA 166.13, QED 0.12
Compound (SMILES): CSc1[nH]nc(NC(=O)c2ccc(Cl)c(Cl)c2)c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGELNAJPWGIPBW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 476.79, ALogP 5.18, HBA 5, HBD 2, PSA 91.92, QED 0.5
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)COC(=O)c3ccc(Br)o3)sc2c1
InChIKey: FDHNQBFMNZANTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 439.24, ALogP 3.23, HBA 8, HBD 1, PSA 107.73, QED 0.61
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1ccc(O)c2[nH]c(Cc3cccnc3)nc12
InChIKey: DHVGTFULKJGATP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 4.0-6.4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.28, ALogP 2.56, HBA 3, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): CC(=O)N1C[C@H](OCCC(c2ccccc2)c2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: UUONPVXPBRYWHJ-AFESJLNVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 556.11, ALogP 2.56, HBA 5, HBD 3, PSA 140.11, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCc1ccccc1)C(=O)CCl
InChIKey: UZKFYODKGAMFFC-SGNDLWITSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 542.08, ALogP 2.36, HBA 5, HBD 4, PSA 137.61, QED 0.13
Compound (SMILES): CCN1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: PYRVRNKIHXXKAV-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 437.97, ALogP 1.01, HBA 5, HBD 3, PSA 123.04, QED 0.19
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccncc1
InChIKey: HJPHCDCNWWBUEA-GCJKJVERSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 465.55, ALogP 2.46, HBA 5, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(OC[C@H](O)CN[C@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: MHHCJOYFYLUHFU-AUSIDOKSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 441.57, ALogP 3.87, HBA 5, HBD 4, PSA 99.69, QED 0.35
Compound (SMILES): CC1CCN(CCC=C(c2ccccc2)c2ccccc2)CC1
InChIKey: MBDKUAGMSYVRFV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 305.47, ALogP 5.24, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1CCN(CC/C=C\c2ccccc2)CC1
InChIKey: SXILFPQESHGEGQ-UITAMQMPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 230.35, ALogP 2.34, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)[C@H](C)NC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)N[C@H]2Cc3ccc(cc3)OCCCNC(=O)[C@H](C(C)C)NC2=O)C(C)C)cc1
InChIKey: MBHINOUPXNHYSN-FPKRYRDLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus (HIV) protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 821.01, ALogP 2.29, HBA 9, HBD 7, PSA 221.13, QED 0.13
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)C(=O)N1
InChIKey: OGJGGIGBMNNTFU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 471.43, ALogP 3.01, HBA 10, HBD 2, PSA 174.44, QED 0.25
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C
InChIKey: HMOCZEIYKIIQNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 577.77, ALogP 6.02, HBA 8, HBD 2, PSA 113.37, QED 0.37
Compound (SMILES): C[C@@H](Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: AEXWSMVZORVWML-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.42, ALogP 5.47, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): c1ccc(-c2nc(NCCC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1
InChIKey: HQPGYRVHOIKOIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 6.93, HBA 3, HBD 1, PSA 37.81, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl
InChIKey: KWPACVJPAFGBEQ-IKGGRYGDSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-pNa as substrate by spectrophotometric method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.97, ALogP 0.1, HBA 5, HBD 5, PSA 154.4, QED 0.14
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: OUMHWPMKRPJGKY-XDAJTCOGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 515.65, ALogP 4.82, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): c1ccc(-c2nc(NCC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1
InChIKey: YTQAYZOZKKCSRC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 401.51, ALogP 6.54, HBA 3, HBD 1, PSA 37.81, QED 0.35
Compound (SMILES): c1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: WXCHSHPXEPXKFN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.39, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): C[C@H](Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: AEXWSMVZORVWML-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.42, ALogP 5.47, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIKey: DHWGXBSXKGMHQS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.86, ALogP 5.84, HBA 3, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: NEFLBYBCIDVAIQ-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus (HIV) protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 823.99, ALogP 2.21, HBA 8, HBD 8, PSA 219.85, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: QARZZZNSPSIMMW-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus (HIV) protease
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 784.96, ALogP 1.73, HBA 8, HBD 7, PSA 204.06, QED 0.13
Compound (SMILES): Cc1nc(O)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)ccc2n1
InChIKey: XKGQUMISOGIWII-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 456.43, ALogP 2.44, HBA 7, HBD 5, PSA 161.74, QED 0.33
Compound (SMILES): C=CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-VOBHOPKGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: HJRINTUTOZYZMC-WIXBZOCESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type human immunodeficiency virus (HIV-WT) protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 594.71, ALogP 2.46, HBA 7, HBD 4, PSA 151.93, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: OWKBKQWITFNVIC-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity against enkephalin mu receptor using [3H]PL-017 as ligand in rat cerebrum in vitro
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 668.74, ALogP 0.66, HBA 8, HBD 7, PSA 205.74, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(=O)NC(C)(C)C
InChIKey: DCJXJZRHLYXSCU-UDTLMNODSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 654.9, ALogP 5.48, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3ccc(C)cc3n2)cc1
InChIKey: AXVWVRPLCGZGMQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.58, ALogP 5.98, HBA 4, HBD 0, PSA 29.77, QED 0.35
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1
InChIKey: CQWPZSWNLBUMFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.58, ALogP 5.98, HBA 4, HBD 0, PSA 29.77, QED 0.35
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(OCc4ccccc4)c3n2)cc1
InChIKey: ZKUYPDDYTXCSNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 485.67, ALogP 7.25, HBA 5, HBD 0, PSA 39, QED 0.17
Compound (SMILES): CCn1c(=O)c2c(O)c(O)ccc2c2cc(O)c(O)cc21
InChIKey: GLSVWALKCATROA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 287.27, ALogP 2, HBA 6, HBD 4, PSA 102.92, QED 0.4
Compound (SMILES): O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: JVRYESAGNKILTL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.51, ALogP 3.86, HBA 8, HBD 4, PSA 137.06, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1
InChIKey: MFTQITSPGQORDA-NEPJUHHUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Irreversible inhibition of human factor 11a
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 425.49, ALogP -0.8, HBA 5, HBD 4, PSA 174.66, QED 0.19
Compound (SMILES): N=C1SCCN1Cc1ccc(Cl)nc1
InChIKey: WJLMZDWUGGHQEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Mus musculus
UniProt: O70174
Assay: Inhibition of [3H]nicotine binding to alpha4 nicotinic acetylcholine receptor in Mus musculus (mouse) M10 cells co-expressing beta2 nicotinic acetylcholine receptor subunits
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 227.72, ALogP 2.22, HBA 3, HBD 1, PSA 39.98, QED 0.79
Compound (SMILES): CSc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZYJPSJQXODTXBZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 198.68, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): C=COc1cncc(N2CCCNCC2)c1
InChIKey: DWHQCXVYIKBENZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 (alpha4 beta-2 subtype of nAChRs) in rat cerebral cortical membrane using [3H]-cytisine as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 219.29, ALogP 1.4, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): CN(CCCF)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: DHSNMHSCQWZKAA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.25, ALogP 4.4, HBA 3, HBD 0, PSA 20.54, QED 0.58
Compound (SMILES): Cc1nc(O)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: PMPUDXGESOOQDG-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 444.47, ALogP 2.37, HBA 8, HBD 5, PSA 161.74, QED 0.33
Compound (SMILES): CNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)cc1C
InChIKey: SNMRYINSKUSKGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 563.74, ALogP 5.68, HBA 8, HBD 3, PSA 122.16, QED 0.36
Compound (SMILES): CCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)cc1C
InChIKey: AIANQOLSSBJVOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 563.74, ALogP 5.82, HBA 8, HBD 3, PSA 122.16, QED 0.33
Compound (SMILES): N=C1NCCN1Cc1ccc(Cl)nc1
InChIKey: UEQZFAGVRGWPDK-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to freshwater snail Lymnaea stagnalis AChBP assessed as [3H]EPI binding by radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 210.67, ALogP 1.07, HBA 2, HBD 2, PSA 52.01, QED 0.72
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: WUEDXQPULXUQHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 332.49, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: ZCLKPUGNAWCVGJ-BZSNNMDCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 451.96, ALogP 0.54, HBA 5, HBD 3, PSA 140.11, QED 0.19
Compound (SMILES): CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: ZCLKPUGNAWCVGJ-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.96, ALogP 0.54, HBA 5, HBD 3, PSA 140.11, QED 0.19
Compound (SMILES): Cc1nc(O)c2cc(NC(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: QQBCHAHZEXPAHK-RKLCOFROSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 452.47, ALogP 2.86, HBA 7, HBD 5, PSA 161.74, QED 0.33
Compound (SMILES): Nc1nc(N)c(N=O)c(OC[C@@H]2NCCC2=O)n1
InChIKey: NTRRFGQCVRZYJH-BYPYZUCNSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 252.23, ALogP -0.65, HBA 9, HBD 3, PSA 145.58, QED 0.6
Compound (SMILES): COc1ccc(OC)c(N2CCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: XYWCAOFTBSFDJW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Chinese hamster ovary cells transfected with human D3 receptor using [3H]spiperone
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 476.42, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: UMZQUWRHZNAVMN-ILBGXUMGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 512.65, ALogP 2.26, HBA 6, HBD 4, PSA 120, QED 0.19
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1
InChIKey: NEACQHJUFCVZIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.36, ALogP 1.75, HBA 6, HBD 1, PSA 104.53, QED 0.77
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C
InChIKey: KGVRSVSUFSIXGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 549.71, ALogP 5.38, HBA 8, HBD 2, PSA 113.37, QED 0.45
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1
InChIKey: CQPIZSNWHCGPOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 604.79, ALogP 5.07, HBA 9, HBD 2, PSA 116.61, QED 0.43
Compound (SMILES): Cc1nc(O)c2cc(Sc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: MKDBWYCLGUTBPW-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 441.47, ALogP 2.84, HBA 7, HBD 4, PSA 149.71, QED 0.41
Compound (SMILES): Cc1nc(O)c2cc(COc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: OBLSYLNTJQYDFG-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 21480 nM (pChEMBL 4.670000076293945)
Descriptors: MW 439.42, ALogP 2.27, HBA 7, HBD 4, PSA 158.94, QED 0.39
Compound (SMILES): Cc1nc(O)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)ccc2n1
InChIKey: CBGWWOZGYHJRAX-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 16660 nM (pChEMBL 4.78000020980835)
Descriptors: MW 439.43, ALogP 1.7, HBA 8, HBD 5, PSA 174.63, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1N1CCCCC1
InChIKey: XJMIBJPTNHWENJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 512.56, ALogP 3.62, HBA 10, HBD 0, PSA 97.69, QED 0.42
Compound (SMILES): C[n+]1ccc(-c2ccccc2)cc1
InChIKey: FMGYKKMPNATWHP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human SERT C109A mutant transfected in HEK cells
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 170.24, ALogP 2.18, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc2c(c1)CN([C@@H](CCC(=O)O)C(=O)O)C2=O
InChIKey: JYWGZDPFGUHAIB-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.5, ALogP 2.56, HBA 7, HBD 3, PSA 144.16, QED 0.39
Compound (SMILES): CCC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: AHDWSFPNTNCKFB-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.98, ALogP 0.93, HBA 5, HBD 3, PSA 140.11, QED 0.18
Compound (SMILES): Cc1nc(O)c2cc(N(C)Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: ROWWLMPPVFHRBH-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.47, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.38