lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1
InChIKey: QFFMDDLLSWDZLE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.85, ALogP 2.05, HBA 6, HBD 2, PSA 102.96, QED 0.4
Compound (SMILES): O=C(O)C1(O)CC(O)CC(CP(=O)(O)O)C1
InChIKey: SWEXPEKCRDSBSH-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant against 3-dehydroquinate synthase
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 254.18, ALogP -0.86, HBA 4, HBD 5, PSA 135.29, QED 0.41
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ncccc1Cl
InChIKey: PRCNKKYERFTQTO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 485.28, ALogP 2.1, HBA 7, HBD 2, PSA 115.85, QED 0.37
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ncccc1F
InChIKey: MGZWBHMEJULRSQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 468.82, ALogP 1.58, HBA 7, HBD 2, PSA 115.85, QED 0.38
Compound (SMILES): COc1cccc(C(NCc2cccc(C(F)(F)F)c2)C(=O)NO)c1
InChIKey: IYKKEQAOCAUDMF-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 354.33, ALogP 3.05, HBA 4, HBD 3, PSA 70.59, QED 0.55
Compound (SMILES): O=C(NO)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: PLKKWDFDUXFAGZ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.36, ALogP 5.01, HBA 2, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc(C(C)(C)C)c1O
InChIKey: DKCPKDPYUFEZCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 206.33, ALogP 3.99, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1OCC(F)(F)F
InChIKey: IGLAHUPPDPHOHX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.87, ALogP 2.99, HBA 7, HBD 2, PSA 112.19, QED 0.23
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)CSCC(=O)O)cc1
InChIKey: CBWVFYDKISWZQB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.55, ALogP 4.97, HBA 5, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
InChIKey: XGBXESVSCSHHQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1A receptor in HEK293 cells, using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.09, ALogP 5.35, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CCCCCCCCCCOc1ccccc1OCC(=O)CSCCC(=O)O
InChIKey: ISUQWQBCWUJILJ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.58, ALogP 5.36, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
InChIKey: QBWVDCUWYFPTCE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.47, ALogP 3.8, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JHRWRZACLCUNPT-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 595.53, ALogP 4.54, HBA 6, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)C1=C(c2ccccc2C)CN(C(=O)OC(CCC2CCCCC2)c2cncs2)CC1)C(=O)O
InChIKey: BJWFIOSIGHDXLF-QBHOUYDASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 599.82, ALogP 6.47, HBA 7, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2CCc1ccccc1
InChIKey: VIMSJHBPSQABPQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 542.59, ALogP 5.38, HBA 7, HBD 0, PSA 80.33, QED 0.19
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(OCC(=O)O)c2)cc1
InChIKey: WALVZJTXULUNEF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.58, ALogP 5.7, HBA 6, HBD 1, PSA 91.29, QED 0.26
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(CC(=O)O)c2)cc1
InChIKey: DRLWXCITYWBNPM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.58, ALogP 5.86, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(O)CSCCC(=O)O)cc1
InChIKey: GOIVRLCSCPIHRB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.59, ALogP 5.15, HBA 5, HBD 2, PSA 75.99, QED 0.32
Compound (SMILES): CCCCN(CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIKey: GAQHYZNOMLXSEA-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras-transformed BALB/c 3T3 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.8, ALogP 7.17, HBA 4, HBD 2, PSA 69.64, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JHRWRZACLCUNPT-XZOQPEGZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 595.53, ALogP 4.54, HBA 6, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: LPPNDFOQUKQERO-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 428.51, ALogP 2.4, HBA 5, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIKey: AWLILQARPMWUHA-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.34, ALogP 1.35, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: LPPNDFOQUKQERO-RBUKOAKNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 428.51, ALogP 2.4, HBA 5, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
InChIKey: BIFSMJUBKPDJOT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.87, ALogP 2.06, HBA 7, HBD 2, PSA 112.19, QED 0.36
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(C)(=O)=O)C(=O)O)cc1
InChIKey: LBTMUQGNXSWGSG-ROUUACIJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 464.57, ALogP 1.81, HBA 6, HBD 2, PSA 113.01, QED 0.61
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(C)(=O)=O)C(=O)O)cc1
InChIKey: LBTMUQGNXSWGSG-ZWKOTPCHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 464.57, ALogP 1.81, HBA 6, HBD 2, PSA 113.01, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Cc1ccc(C(C)C)cc1O
InChIKey: RECUKUPTGUEGMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.36, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1C(F)(F)F
InChIKey: JEFHLHQHMZSDRC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 517.84, ALogP 3.07, HBA 6, HBD 2, PSA 102.96, QED 0.27
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1F
InChIKey: VVEGUIWOXAUEON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 451.84, ALogP 2.95, HBA 6, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): Cn1cncc1C[C@H](NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: ADDOXKIOPBTSEG-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): Cn1cncc1CN(CC(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1)Cc1ccc(C#N)cc1
InChIKey: HPWFMVCDEHCXQQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 500.61, ALogP 4.66, HBA 6, HBD 0, PSA 88.95, QED 0.37
Compound (SMILES): Cn1cncc1CN[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: BJWQPVDYERJHJK-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): CCOc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
InChIKey: NPXMNSAMBAAWIP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 493.9, ALogP 2.45, HBA 7, HBD 2, PSA 112.19, QED 0.33
Compound (SMILES): C1CNCCNCCCN(CCCN2CCCNCCNCCCNCC2)CCNC1
InChIKey: SCMFKRCYKTYWIW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.73, ALogP -0.89, HBA 8, HBD 6, PSA 78.66, QED 0.34
Compound (SMILES): CCOC(=O)c1cccc(N2CCCC(=O)N2)c1
InChIKey: NCUJWTRDJLHPPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 248.28, ALogP 1.49, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(C(=O)O)c2)cc1
InChIKey: SCTAYHGJSJMULN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.55, ALogP 5.93, HBA 5, HBD 1, PSA 82.06, QED 0.31
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: BBWMRBSEGFTSQC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 alpha (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.55, ALogP 5.93, HBA 5, HBD 1, PSA 82.06, QED 0.31
Compound (SMILES): COc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PBVNDCIXBNKYOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.38, ALogP 2.2, HBA 5, HBD 1, PSA 87.21, QED 0.79
Compound (SMILES): Cc1ccc(C(O)(c2cncnc2)C(C)C)s1
InChIKey: MJWVBTNHZOPCEG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 248.35, ALogP 2.74, HBA 4, HBD 1, PSA 46.01, QED 0.91
Compound (SMILES): OC(c1cncnc1)(c1cccs1)C1CC1
InChIKey: HITYJTUYSDRECI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 232.31, ALogP 2.18, HBA 4, HBD 1, PSA 46.01, QED 0.88
Compound (SMILES): NC(CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Tested for the agonistic activity against Metabotropic glutamate receptor 6
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): NC(CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 15101.4 nM (pChEMBL 4.820000171661377)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): Brc1ccccc1Nc1nc2ccccc2n2cncc12
InChIKey: NSNBJOXYRSAGDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Fc1ccccc1Nc1nc2ccccc2n2cncc12
InChIKey: MUUQFCIIXAXIGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 278.29, ALogP 3.77, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): c1ccc(Nc2nc3ccccc3n3cncc23)cc1
InChIKey: WKJCHOQQNKWMOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.3, ALogP 3.63, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)c2ccccc2)c1C
InChIKey: HKMVKDPUVNFFAO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 514.61, ALogP 6.05, HBA 7, HBD 1, PSA 101.47, QED 0.27
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)CC(C)C)c1C
InChIKey: KFYGWINTMGEMTO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 494.62, ALogP 5.5, HBA 7, HBD 1, PSA 101.47, QED 0.33
Compound (SMILES): CCCC1C(=O)N(CC(C)C)C2Sc3ccccc3N2C1=O
InChIKey: YHIVKZNONCMXNS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.44, ALogP 3.32, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCOc1ccc2c(c1)SC1N(CC3CC3)C(=O)C(CC)C(=O)N21
InChIKey: ZQDMIMAEAOOFRD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.45, ALogP 3.09, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CCC1C(=O)N(CC2CC2)C2Sc3ccccc3N2C1=O
InChIKey: JLBCVEAIUODUHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 302.4, ALogP 2.69, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCCS3)cc1
InChIKey: IPJJJUBJXLSQLJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 439.48, ALogP 4.24, HBA 5, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNCC(F)(F)F)c1C
InChIKey: ZHRNJYRTUCXIIO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 506.51, ALogP 5.07, HBA 7, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc(Br)c2ccccc12
InChIKey: CWHYKZYCZYQHQP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 513.39, ALogP 4.07, HBA 6, HBD 1, PSA 87.95, QED 0.38
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)cc(Br)c2ccccc12
InChIKey: VHQRCCSUCSHGEI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 513.39, ALogP 4.07, HBA 6, HBD 1, PSA 87.95, QED 0.38
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2COc2ccccc2)c1C
InChIKey: UEBNKNPUEAOWHJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 501.56, ALogP 5.99, HBA 7, HBD 1, PSA 107.46, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3cc(Br)c4ccccc4c3OC)CC2)cc1
InChIKey: NSSRPQDUVUJSBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 498.42, ALogP 4.17, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NC3CC(C(=O)O)c4ccccc43)N2C1=O
InChIKey: ZRSSYTCHISOZBJ-PKVLOKPQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 685.63, ALogP 0.65, HBA 8, HBD 6, PSA 231.98, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: CJQBFAVDDWNVHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.37, ALogP 2.85, HBA 6, HBD 1, PSA 96.44, QED 0.74
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: NZGMDZHAJYWRGD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human cloned Alpha-1A adrenergic receptor in chinese hamster ovary cells by [3H]-prazosin displacement.
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 477.61, ALogP 3.41, HBA 10, HBD 1, PSA 106.95, QED 0.33
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2)C(=O)O)cc1
InChIKey: CYOGWAISTADLSV-DLBZAZTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 386.47, ALogP 2.14, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)s3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: KBNOHTKUNAPKEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.37, ALogP 5.22, HBA 5, HBD 1, PSA 77.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccccc2)cc1
InChIKey: ZFFYQVIHYPYXPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 349.36, ALogP 3.12, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@H]3C[C@@H](C(=O)O)c4ccccc43)N2C1=O
InChIKey: ZRSSYTCHISOZBJ-RXBPMRIASA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 685.63, ALogP 0.65, HBA 8, HBD 6, PSA 231.98, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H]3C[C@H](C(=O)O)c4ccccc43)N2C1=O
InChIKey: ZRSSYTCHISOZBJ-BONDPLATSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 685.63, ALogP 0.65, HBA 8, HBD 6, PSA 231.98, QED 0.19
Compound (SMILES): COc1ccc(C(O)(c2ccc(Cl)cc2)c2cncnc2)c(Cl)c1
InChIKey: OIYDENBDXVRHFF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 361.23, ALogP 4.08, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): [O-][n+]1cncc(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIKey: QEGWITQHTPDLIV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 347.2, ALogP 3.31, HBA 3, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): Cc1ccc(C(O)(c2ccc(C)cc2)c2cncnc2)cc1
InChIKey: LYBOAKFTUUVEOK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 290.37, ALogP 3.38, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCc2ccccc21
InChIKey: JNRAEZULKWNOQO-NTCAYCPXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 3.9, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: YCKZAOPKIOWTEH-RVDMUPIBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 263.34, ALogP 3.58, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccc4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: LAKKZSUSZAINIW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 603.69, ALogP 6.15, HBA 8, HBD 0, PSA 98.8, QED 0.21
Compound (SMILES): COc1cccc(N2CCN(CCNC(=O)c3cc(Br)c4ccccc4c3OC)CC2)c1
InChIKey: VXXGFFBHXLMHAK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 498.42, ALogP 4.17, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): CN(c1ccccc1Cl)c1nc2ccccc2n2cncc12
InChIKey: JIXVSVCPSQNTQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 308.77, ALogP 4.3, HBA 4, HBD 0, PSA 33.43, QED 0.55
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: PYZRQGJRPPTADH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Blockade of Nav1.8 channel in rat dorsal root ganglion neurons assessed as inhibition of TTX-R current by whole cell patch clamp technique
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Nc1cnc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: NNXUYJFHOVCRSM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of Nav1.2 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 289.55, ALogP 3.27, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIKey: MQPLMBSDWYIIID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 367.35, ALogP 3.21, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: RDVMVFHKIXFZDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 439.92, ALogP 4.52, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(COCc3ccccc3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PGNOVUUBOKHCPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.95, ALogP 4.56, HBA 5, HBD 1, PSA 87.21, QED 0.44
Compound (SMILES): N#CCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VPHRGIWVBSZEBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.84, ALogP 2.91, HBA 5, HBD 1, PSA 101.77, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1
InChIKey: SWLWPNCYNMXQOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.39, ALogP 3.14, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2COCC(C)C)c1C
InChIKey: PMKLMFUQSSVLTH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 481.57, ALogP 5.59, HBA 7, HBD 1, PSA 107.46, QED 0.33
Compound (SMILES): Cc1cc(C)c(Nc2nc3ccccc3n3cncc23)c(Cl)c1
InChIKey: PICOUCFUAAEMBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.8, ALogP 4.9, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SISYXDKWQNMXTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.37, ALogP 3, HBA 5, HBD 1, PSA 101.77, QED 0.76
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2cc(Br)ccc2C1
InChIKey: NVXHRVANZYMLLN-DBNFJDLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 899.89, ALogP 2.06, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CF)cc2-c2ccccc2)cc1
InChIKey: RXVOZHMWIDRVAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 2.66, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccc(C(F)(F)F)n2)c1C
InChIKey: XUNPAGDDNXAXMC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 543.53, ALogP 5.68, HBA 8, HBD 1, PSA 116.05, QED 0.28
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc2c1OCO2
InChIKey: DKYUBWWDQMKPOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.39, ALogP 3.24, HBA 6, HBD 1, PSA 96.44, QED 0.7
Compound (SMILES): OC(c1ccc(F)cc1)(c1cncnc1)c1cccc(F)c1
InChIKey: UGACTUIHJMVHAO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1150.8 nM (pChEMBL 5.940000057220459)
Descriptors: MW 298.29, ALogP 3.04, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)c1cccc(F)c1
InChIKey: APQYPZPPQIAPOX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 314.75, ALogP 3.55, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): Cc1cccc(C)c1-c1nc2ccccc2n2cncc12
InChIKey: ZPRRIUIBOLATFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 273.34, ALogP 4.17, HBA 3, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): Brc1ccccc1Oc1nc2ccccc2n2cncc12
InChIKey: KFDAGDRVPWWLRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 340.18, ALogP 4.44, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: GRGXUZPPQHVLIM-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 5.1, HBA 2, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): O=C(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)Oc1ccccc1
InChIKey: SSKLJKVODOLJRC-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 5.07, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of rat striatum membranes
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccnc2)c1C
InChIKey: KAIWKTKPOCNWMM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 475.53, ALogP 4.66, HBA 8, HBD 1, PSA 116.05, QED 0.36
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2cccn2)c1C
InChIKey: ZJLHLNFPEQWJRL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 475.53, ALogP 4.66, HBA 8, HBD 1, PSA 116.05, QED 0.36
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cc2ncco2)c1C
InChIKey: QSDFLNIZMIGXOO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 476.51, ALogP 4.99, HBA 8, HBD 1, PSA 124.26, QED 0.35
Compound (SMILES): CCC(C)CC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: VDGVAXCBOVKXRA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 274.36, ALogP 2.38, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1
InChIKey: PBMQINHMSIZXSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 407.42, ALogP 3.69, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc(Br)c2ccccc12
InChIKey: MCSZDZVTMAGPMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.84, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CCN1C(=O)C(Cc2ccc(Cl)cc2)C(=O)N2N=CSC12
InChIKey: WSFVXGHWSJYMQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.81, ALogP 2.16, HBA 4, HBD 0, PSA 52.98, QED 0.8
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccc4)C(=O)c4ccncc4)cc3c2=O)cc1
InChIKey: AYTYYLXFFZITOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 604.67, ALogP 5.54, HBA 9, HBD 0, PSA 111.69, QED 0.22
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccc4)C(=O)c4cccnc4)cc3c2=O)cc1
InChIKey: SMEVDAZWQBVRDI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 604.67, ALogP 5.54, HBA 9, HBD 0, PSA 111.69, QED 0.22
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: FBYPIMFHTBKQTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.42, ALogP 3.74, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-NTPKDUSHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: WDKDBZCNADJHPJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 583.7, ALogP 6.14, HBA 8, HBD 0, PSA 98.8, QED 0.18
Compound (SMILES): CCCCC(=O)N(Cc1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: LHEYDVALCRPEMA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 583.7, ALogP 6.03, HBA 8, HBD 0, PSA 98.8, QED 0.2
Compound (SMILES): CCCCCN(Cc1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: TXQLIXMNSZRLSV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.71, ALogP 6.5, HBA 8, HBD 0, PSA 81.73, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MPHUNBLFEKLVLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.39, ALogP 3.43, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DVNKXAKWCCJBOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.35, ALogP 4.22, HBA 4, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CCC1C(=O)N(CC)C2SC(c3ccccc3)=NN2C1=O
InChIKey: GYDIYJLETUTCME-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.39, ALogP 2.1, HBA 4, HBD 0, PSA 52.98, QED 0.8
Compound (SMILES): CCC1C(=O)N(CC)C2SC=NN2C1=O
InChIKey: ATWIUZYTABTZBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 227.29, ALogP 0.68, HBA 4, HBD 0, PSA 52.98, QED 0.65
Compound (SMILES): CCN1C(=O)C(C)C(=O)N2N=CSC12
InChIKey: XBNJQXHPCYHVNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 213.26, ALogP 0.29, HBA 4, HBD 0, PSA 52.98, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cc(Cl)ccc2Cl)cc1
InChIKey: UGASFBPCMHCBEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCCC2)cc1
InChIKey: KNNHMHHUEHQWNA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.38, ALogP 3.5, HBA 4, HBD 1, PSA 77.98, QED 0.9
Compound (SMILES): Cn1cncc1CN(Cc1cccc(C#N)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: VKGOMWLKFZGEHR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 486.58, ALogP 5.25, HBA 5, HBD 0, PSA 88.95, QED 0.39