lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JGCUUCXMZKFRKP-SDHOMARFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 588.47, ALogP 3.47, HBA 6, HBD 3, PSA 147.8, QED 0.37
Compound (SMILES): N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: FJTPRDFOASDXPB-DQEYMECFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 572.47, ALogP 4.5, HBA 5, HBD 2, PSA 127.57, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SITGJFUZUFHSHU-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 577.49, ALogP 4.63, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2)C(=O)O)cc1
InChIKey: CYOGWAISTADLSV-IRXDYDNUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.47, ALogP 2.14, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: LTMQOAYQBDWTIQ-LSQMVHIFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 of human Jurkat cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 593.49, ALogP 3.61, HBA 6, HBD 3, PSA 133.24, QED 0.35
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: P13612
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: P49356
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): 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: Q61239
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: P13612
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: P13612
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): 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: P13612
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): 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: P13612
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: P13612
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): 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: P49356
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: P49356
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: P49356
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): 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: P13612
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): 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: P49356
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
Compound (SMILES): Cn1cncc1C(NN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: DJYOAYPWIWACRH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.54, ALogP 4.72, HBA 6, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)c(Cl)c2)CC1
InChIKey: JQDSCDOLMRCKLS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.98, ALogP 5.36, HBA 5, HBD 0, PSA 85.71, QED 0.38
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)CCc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KUHZXPPLZCMGNF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.56, ALogP 5.1, HBA 5, HBD 0, PSA 85.71, QED 0.39
Compound (SMILES): Cn1cncc1C(O)(CN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: ROYSOBXGDVHDTQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.55, ALogP 4.36, HBA 6, HBD 1, PSA 88.87, QED 0.48
Compound (SMILES): COC1=C(C#N)CCN(C(=O)Cc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)C1
InChIKey: NAUDEXJEXLGXTN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.56, ALogP 4.82, HBA 6, HBD 0, PSA 94.94, QED 0.39
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: DRCFAJOBBUQTRU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 486.58, ALogP 5.25, HBA 5, HBD 0, PSA 88.95, QED 0.39
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)c(Br)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: XCKIUXVZLPDAPE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 565.48, ALogP 6.01, HBA 5, HBD 0, PSA 88.95, QED 0.3
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KXPIURLUHSBSHE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.54, ALogP 4.71, HBA 5, HBD 0, PSA 85.71, QED 0.43
Compound (SMILES): Cn1cncc1C(c1ccc(C#N)cc1)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: WQCSBRZKGIGNTL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 429.53, ALogP 5.22, HBA 5, HBD 0, PSA 68.64, QED 0.45
Compound (SMILES): Cn1cncc1CN(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: KVWMCWMRPHPVTC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.46, ALogP 6.69, HBA 4, HBD 0, PSA 65.16, QED 0.29
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(Cl)cc2)CC1
InChIKey: JHULRWOTZPYWRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.97, ALogP 5.49, HBA 4, HBD 0, PSA 61.92, QED 0.39
Compound (SMILES): Cn1cncc1C[C@@H](NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: ADDOXKIOPBTSEG-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2ccccc2)Cc2c[nH]cn2)ccc1C#N
InChIKey: FQZKZXLGKXKOQT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.48, ALogP 5.46, HBA 3, HBD 1, PSA 55.71, QED 0.48
Compound (SMILES): Cn1cncc1CN(Cc1ccnc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: UOFUHTKNEZKVSV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 454.54, ALogP 5.59, HBA 6, HBD 0, PSA 81.53, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2ccccc2)Cc2cncn2C)ccc1C#N
InChIKey: MEIORMXCPJHTLF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.51, ALogP 5.47, HBA 4, HBD 0, PSA 44.85, QED 0.44
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2cccc(C#N)c2)Cc2cncn2C)ccc1C#N
InChIKey: DHZKPYBJOKIQKB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 417.52, ALogP 5.35, HBA 5, HBD 0, PSA 68.64, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2ccc(C#N)cc2)Cc2cncn2C)ccc1C#N
InChIKey: LHWICKVSXZYOBN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.52, ALogP 5.35, HBA 5, HBD 0, PSA 68.64, QED 0.42
Compound (SMILES): Cn1cncc1CN(Cc1cccc(Cl)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: UECDXBYNFSLTKG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 462.98, ALogP 6.97, HBA 4, HBD 0, PSA 44.85, QED 0.27
Compound (SMILES): Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc23)c1)S(=O)(=O)c1ccccc1
InChIKey: INVYLRFQZDSPQW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 478.58, ALogP 5.51, HBA 5, HBD 0, PSA 78.99, QED 0.32
Compound (SMILES): Cn1cncc1CN(Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: RAHJVTVWCZJSBE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 428.54, ALogP 6.32, HBA 4, HBD 0, PSA 44.85, QED 0.32
Compound (SMILES): Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc23)c1)C1CCCCC1
InChIKey: CVCCWHNZLSJYQW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 420.56, ALogP 6.45, HBA 4, HBD 0, PSA 44.85, QED 0.37
Compound (SMILES): CN(Cc1cncn1C)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IFNOMGKCZUCMJL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.44, ALogP 4.75, HBA 4, HBD 0, PSA 44.85, QED 0.53
Compound (SMILES): Cn1cncc1CN(Cc1cccc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IQZCODLAPFPVNS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: RVXPVQXGMBCWPD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): Cn1cncc1CN(C(=O)c1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: KQXDJQMJSLGBDM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.52, ALogP 5.96, HBA 4, HBD 0, PSA 61.92, QED 0.34
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: JHFMJRWJSSLDJT-WJOKGBTCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.63, ALogP 4.7, HBA 6, HBD 0, PSA 88.95, QED 0.36
Compound (SMILES): N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JGCUUCXMZKFRKP-SDHOMARFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 588.47, ALogP 3.47, HBA 6, HBD 3, PSA 147.8, QED 0.37
Compound (SMILES): N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: FJTPRDFOASDXPB-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 572.47, ALogP 4.5, HBA 5, HBD 2, PSA 127.57, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SITGJFUZUFHSHU-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 577.49, ALogP 4.63, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2)C(=O)O)cc1
InChIKey: CYOGWAISTADLSV-IRXDYDNUSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 386.47, ALogP 2.14, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: LTMQOAYQBDWTIQ-LSQMVHIFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 593.49, ALogP 3.61, HBA 6, HBD 3, PSA 133.24, QED 0.35
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-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 595.53, ALogP 4.54, HBA 6, HBD 2, PSA 113.01, QED 0.37
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), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.51, ALogP 2.4, HBA 5, HBD 2, PSA 95.94, QED 0.7
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-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 428.51, ALogP 2.4, HBA 5, HBD 2, PSA 95.94, QED 0.7
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-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
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]2CSCN2)C(=O)O)cc1
InChIKey: CYOGWAISTADLSV-DLBZAZTESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 386.47, ALogP 2.14, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): Cn1cncc1CN(Cc1cccc(C#N)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: VKGOMWLKFZGEHR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 5.25, HBA 5, HBD 0, PSA 88.95, QED 0.39
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cn1cncc1C(NN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: DJYOAYPWIWACRH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.54, ALogP 4.72, HBA 6, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)c(Cl)c2)CC1
InChIKey: JQDSCDOLMRCKLS-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.98, ALogP 5.36, HBA 5, HBD 0, PSA 85.71, QED 0.38
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)CCc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KUHZXPPLZCMGNF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 471.56, ALogP 5.1, HBA 5, HBD 0, PSA 85.71, QED 0.39
Compound (SMILES): Cn1cncc1C(O)(CN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: ROYSOBXGDVHDTQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 459.55, ALogP 4.36, HBA 6, HBD 1, PSA 88.87, QED 0.48
Compound (SMILES): COC1=C(C#N)CCN(C(=O)Cc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)C1
InChIKey: NAUDEXJEXLGXTN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 487.56, ALogP 4.82, HBA 6, HBD 0, PSA 94.94, QED 0.39
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: DRCFAJOBBUQTRU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.58, ALogP 5.25, HBA 5, HBD 0, PSA 88.95, QED 0.39
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)c(Br)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: XCKIUXVZLPDAPE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 565.48, ALogP 6.01, HBA 5, HBD 0, PSA 88.95, QED 0.3
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KXPIURLUHSBSHE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.54, ALogP 4.71, HBA 5, HBD 0, PSA 85.71, QED 0.43
Compound (SMILES): Cn1cncc1C(c1ccc(C#N)cc1)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: WQCSBRZKGIGNTL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.53, ALogP 5.22, HBA 5, HBD 0, PSA 68.64, QED 0.45
Compound (SMILES): Cn1cncc1CN(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: KVWMCWMRPHPVTC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 530.46, ALogP 6.69, HBA 4, HBD 0, PSA 65.16, QED 0.29
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(Cl)cc2)CC1
InChIKey: JHULRWOTZPYWRZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.97, ALogP 5.49, HBA 4, HBD 0, PSA 61.92, QED 0.39
Compound (SMILES): Cn1cncc1C[C@@H](NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: ADDOXKIOPBTSEG-SSEXGKCCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against geranylgeranyltransferase-1 (type I)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): Cn1cncc1CN(Cc1ccnc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: UOFUHTKNEZKVSV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 454.54, ALogP 5.59, HBA 6, HBD 0, PSA 81.53, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2cccc(C#N)c2)Cc2cncn2C)ccc1C#N
InChIKey: DHZKPYBJOKIQKB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.52, ALogP 5.35, HBA 5, HBD 0, PSA 68.64, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2ccc(C#N)cc2)Cc2cncn2C)ccc1C#N
InChIKey: LHWICKVSXZYOBN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.52, ALogP 5.35, HBA 5, HBD 0, PSA 68.64, QED 0.42
Compound (SMILES): Cn1cncc1CN(Cc1cccc(Cl)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: UECDXBYNFSLTKG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.98, ALogP 6.97, HBA 4, HBD 0, PSA 44.85, QED 0.27
Compound (SMILES): Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc23)c1)S(=O)(=O)c1ccccc1
InChIKey: INVYLRFQZDSPQW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.58, ALogP 5.51, HBA 5, HBD 0, PSA 78.99, QED 0.32
Compound (SMILES): Cn1cncc1CN(Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: RAHJVTVWCZJSBE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.54, ALogP 6.32, HBA 4, HBD 0, PSA 44.85, QED 0.32
Compound (SMILES): Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc23)c1)C1CCCCC1
InChIKey: CVCCWHNZLSJYQW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.56, ALogP 6.45, HBA 4, HBD 0, PSA 44.85, QED 0.37
Compound (SMILES): CN(Cc1cncn1C)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IFNOMGKCZUCMJL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 352.44, ALogP 4.75, HBA 4, HBD 0, PSA 44.85, QED 0.53
Compound (SMILES): Cn1cncc1CN(Cc1cccc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IQZCODLAPFPVNS-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: RVXPVQXGMBCWPD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): Cn1cncc1CN(C(=O)c1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: KQXDJQMJSLGBDM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.52, ALogP 5.96, HBA 4, HBD 0, PSA 61.92, QED 0.34
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: JHFMJRWJSSLDJT-WJOKGBTCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 514.63, ALogP 4.7, HBA 6, HBD 0, PSA 88.95, QED 0.36
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SITGJFUZUFHSHU-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 577.49, ALogP 4.63, HBA 5, HBD 2, PSA 113.01, QED 0.38
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), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.8, ALogP 7.17, HBA 4, HBD 2, PSA 69.64, QED 0.25
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cn1cncc1C(NN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: DJYOAYPWIWACRH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.54, ALogP 4.72, HBA 6, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)c(Cl)c2)CC1
InChIKey: JQDSCDOLMRCKLS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 491.98, ALogP 5.36, HBA 5, HBD 0, PSA 85.71, QED 0.38
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)CCc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KUHZXPPLZCMGNF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.56, ALogP 5.1, HBA 5, HBD 0, PSA 85.71, QED 0.39
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-UZBSEBFBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2D receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): Cn1cncc1C(O)(CN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: ROYSOBXGDVHDTQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 459.55, ALogP 4.36, HBA 6, HBD 1, PSA 88.87, QED 0.48
Compound (SMILES): COC1=C(C#N)CCN(C(=O)Cc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)C1
InChIKey: NAUDEXJEXLGXTN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 487.56, ALogP 4.82, HBA 6, HBD 0, PSA 94.94, QED 0.39
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: DRCFAJOBBUQTRU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 486.58, ALogP 5.25, HBA 5, HBD 0, PSA 88.95, QED 0.39
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)c(Br)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: XCKIUXVZLPDAPE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 565.48, ALogP 6.01, HBA 5, HBD 0, PSA 88.95, QED 0.3
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KXPIURLUHSBSHE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.54, ALogP 4.71, HBA 5, HBD 0, PSA 85.71, QED 0.43
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(Cl)cc2)CC1
InChIKey: JHULRWOTZPYWRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 466.97, ALogP 5.49, HBA 4, HBD 0, PSA 61.92, QED 0.39
Compound (SMILES): Cn1cncc1C[C@@H](NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: ADDOXKIOPBTSEG-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras-transformed BALB/c 3T3 cells
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): Cn1cncc1CN(Cc1cccc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IQZCODLAPFPVNS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at NR1/NR2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at pH 7.6 at -40mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-UZBSEBFBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): Cn1cncc1C(O)(CN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: ROYSOBXGDVHDTQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.55, ALogP 4.36, HBA 6, HBD 1, PSA 88.87, QED 0.48
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-UZBSEBFBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-UZBSEBFBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Displacement of [3H]-MK801 from rat brain GluN1/GluN2A expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-MK801 from rat brain GluN1/GluN2B expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MK801 from human forebrain GluN1/GluN2B expressed in HEK293 cells by at -70 mV holding potential by patch-clamp assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of eGFP-tagged rat GluN1-1a/GluN2A transfected in human tsA201 cells assessed as inhibition glutamate-induced current measured at -65 mV holding potential applied for 10 secs by whole-cell patch-clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIKey: PLWROONZUDKYKG-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.47, ALogP 7.26, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
InChIKey: VYVKHNNGDFVQGA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 2A receptor in HEK293 cells, using [3H]ketanserin as radioligand
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
InChIKey: XGBXESVSCSHHQI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The compound was tested for the binding affinity towards Alpha-1B adrenergic receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.09, ALogP 5.35, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: PYZRQGJRPPTADH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of fast sodium current (INa) in Chinese Hamster Ovary (CHO) K1 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: KYGZCKSPAKDVKC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.23, ALogP 1.45, HBA 5, HBD 1, PSA 77.76, QED 0.88
Compound (SMILES): Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: FTALBRSUTCGOEG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.2, ALogP 2.78, HBA 4, HBD 1, PSA 48.14, QED 0.82