lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: PHQUSKHDKPDYRN-XDQLBQEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.33, ALogP 4.45, HBA 5, HBD 1, PSA 96.57, QED 0.43
Compound (SMILES): O=C(O)CCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIKey: PTMCXHYHUJMORP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.4, ALogP 0.47, HBA 5, HBD 4, PSA 120.42, QED 0.51
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIKey: DSVRSYVZAMHQET-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.52, ALogP 4.03, HBA 5, HBD 3, PSA 104.21, QED 0.44
Compound (SMILES): CS(=O)(=O)CCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: IFKGAQNQXXYYPB-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 569.51, ALogP 4.74, HBA 5, HBD 3, PSA 129.64, QED 0.36
Compound (SMILES): CS(=O)(=O)CCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: GRKQLMXUWWDASB-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 583.53, ALogP 5.13, HBA 5, HBD 3, PSA 129.64, QED 0.3
Compound (SMILES): CSCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: NINDZASVWFCXLL-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 551.54, ALogP 6.45, HBA 4, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): C[S+]([O-])CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: ULYHJYGNJKWWDI-RVOXPHBASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.48, ALogP 4.69, HBA 4, HBD 3, PSA 118.56, QED 0.38
Compound (SMILES): CS(=O)(=O)CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: RIEZNKPULWYALL-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 555.48, ALogP 4.35, HBA 5, HBD 3, PSA 129.64, QED 0.4
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: JTVWJXUGGJTGDA-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.79, ALogP 5.63, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): Oc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YZFVGINTZAFMNW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1A/GluN2B receptor (unknown origin) expressed in Xenopus oocytes by voltage clamp method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.42, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CSCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: LWCMKXYMIBQWPV-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 523.48, ALogP 5.67, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): CS(=O)(=O)CCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCC1
InChIKey: XINCANZSFCTALF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 569.51, ALogP 4.74, HBA 5, HBD 3, PSA 129.64, QED 0.32
Compound (SMILES): O=[N+]([O-])[C@H]1C(c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)cc1
InChIKey: INEZMESPIHIHHF-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 468.35, ALogP 4.93, HBA 5, HBD 1, PSA 79.5, QED 0.42
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1
InChIKey: WWFSTTKCQATYGJ-FCRIIEAOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 498.33, ALogP 4.16, HBA 6, HBD 2, PSA 116.8, QED 0.31
Compound (SMILES): O=[N+]([O-])[C@H]1C(c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)c(O)c1
InChIKey: NMYPTUIZBNECAG-ZPUYXXQXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 484.35, ALogP 4.63, HBA 6, HBD 2, PSA 99.73, QED 0.31
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: PHQUSKHDKPDYRN-XDQLBQEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 482.33, ALogP 4.45, HBA 5, HBD 1, PSA 96.57, QED 0.43
Compound (SMILES): O=C(O)CCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIKey: PTMCXHYHUJMORP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 0.47, HBA 5, HBD 4, PSA 120.42, QED 0.51
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: JTVWJXUGGJTGDA-IBGZPJMESA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 505.79, ALogP 5.63, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): Oc1cc(C2CCNCC2)on1
InChIKey: YYOYGSTYWVHCJR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.2, ALogP 0.85, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): Oc1noc2c1CCNC2
InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): Oc1cc(C2CCNCC2)on1
InChIKey: YYOYGSTYWVHCJR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 168.2, ALogP 0.85, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): Oc1noc2c1CCNC2
InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): Oc1noc2c1CCNC2
InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc5c(c4)OCO5)C(=O)O3)[C@H]21
InChIKey: KMZOHDKTUBGFTI-XFAJEYMZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 594.75, ALogP 5.77, HBA 7, HBD 1, PSA 103.4, QED 0.34
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc5c(c4)OCO5)C(=O)O3)[C@H]21
InChIKey: YLBZKNBFLLAXRX-XFAJEYMZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 595.73, ALogP 6.2, HBA 8, HBD 0, PSA 100.6, QED 0.23
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc5c(c4)OC(F)(F)O5)C(=O)O3)[C@H]21
InChIKey: JLXHWNVMUIWOLI-UMUZRIKKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 630.73, ALogP 6.37, HBA 7, HBD 1, PSA 103.4, QED 0.3
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc(C(=O)NC)cc4)C(=O)O3)[C@H]21
InChIKey: NDNRBTNVIOPEOS-JNTNOFRTSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 608.78, ALogP 5.83, HBA 7, HBD 1, PSA 111.24, QED 0.25
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(C(=O)NC)cc4)C(=O)O3)[C@H]21
InChIKey: NTQOVYVRCPMWAF-JNTNOFRTSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 607.79, ALogP 5.4, HBA 6, HBD 2, PSA 114.04, QED 0.33
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4cccc(OC)c4)C(=O)O3)[C@H]21
InChIKey: FYSXJZQLBHIUOG-GGERONALSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 580.77, ALogP 6.05, HBA 6, HBD 1, PSA 94.17, QED 0.32
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc5c(c4)OC(F)(F)O5)C(=O)O3)[C@H]21
InChIKey: DUXUIGIAUBSPNM-UMUZRIKKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 631.71, ALogP 6.79, HBA 8, HBD 0, PSA 100.6, QED 0.21
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: DLXSYTAQBCLTQI-XFAJEYMZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 597.75, ALogP 6.19, HBA 8, HBD 1, PSA 111.6, QED 0.24
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): Oc1noc2c1CCNC2
InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): Oc1cc(C2CCNCC2)on1
InChIKey: YYOYGSTYWVHCJR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 168.2, ALogP 0.85, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): Oc1noc2c1CCNC2
InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): COc1ccccc1CCNC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@H](CCCCN)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: BXOQPDIPQMXQDO-WDYNHAJCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 789.57, ALogP 3.74, HBA 8, HBD 5, PSA 162.15, QED 0.15
Compound (SMILES): COc1cccc(CCNC(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)c1
InChIKey: QRTDBPVYMKZTKN-IHLOFXLRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 789.57, ALogP 3.74, HBA 8, HBD 5, PSA 162.15, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(C(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIKey: QNCVCYMTQQDFHE-IHLOFXLRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 830.62, ALogP 3.73, HBA 9, HBD 4, PSA 156.6, QED 0.19
Compound (SMILES): COc1ccccc1C1CCN(C(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIKey: CVPWNBYUSUFFDB-ZWXJPIIXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 829.64, ALogP 4.78, HBA 8, HBD 4, PSA 153.36, QED 0.18
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)oc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: PWPMKDORTALZSG-IHLOFXLRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 856.62, ALogP 4.14, HBA 10, HBD 4, PSA 179.27, QED 0.15
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N(C(N)=O)c2ccccc2)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: TYOGCTPXYBIGHG-ZWXJPIIXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 857.65, ALogP 3.95, HBA 8, HBD 5, PSA 190.46, QED 0.16
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: YYSNPBLETNIGCW-JSOSNVBQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 855.63, ALogP 4.29, HBA 10, HBD 5, PSA 182.18, QED 0.13
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-SAIUNTKASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2cc(-c3ccccc3)nc2O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: VMVAWVMWSRXHRT-SAIUNTKASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 881.67, ALogP 4.8, HBA 10, HBD 5, PSA 182.18, QED 0.12
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: YQBRYEMSCWENAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 508.4, ALogP 6.11, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCN(C)CC5)cc4cc23)c(Cl)cc1Cl
InChIKey: DSTVLBCXNKRDAS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 566.49, ALogP 5.95, HBA 8, HBD 1, PSA 82.88, QED 0.26
Compound (SMILES): CC(C)=CCC1(C)SC(O)=C(C)C1=O
InChIKey: GRNOSLWBWNDQDA-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.31, ALogP 3.21, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1c(C(=O)c2cccc(I)c2)c2ccccc2n1CC1CCCCN1C
InChIKey: NPMAIGLJNFICKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 472.37, ALogP 5.27, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCC(O)CC5)cc4cc23)c(Cl)cc1Cl
InChIKey: SHXDIAJEJCIDRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 567.47, ALogP 6.16, HBA 8, HBD 2, PSA 99.87, QED 0.24
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc23)c(Cl)cc1C
InChIKey: OJWZDVSAGBWGLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 533.03, ALogP 5.69, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4cc(OC)c(OC)c(OC)c4)c3cc2cc1OCCN1CCN(C)CC1
InChIKey: KSXHQBAKUGXZSD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 557.65, ALogP 4.66, HBA 10, HBD 1, PSA 101.34, QED 0.28
Compound (SMILES): CC(C)(C)[Si](OCC1OC(n2ccc(=O)[nH]c2=O)CC1F)(c1ccccc1)c1ccccc1
InChIKey: XHPAXDNHQFGCEQ-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 468.6
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4cc(OC)c(OC)c(OC)c4)c3cc2cc1OCCN1CCOCC1
InChIKey: IJEOPJJXRIIVFU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.61, ALogP 4.75, HBA 10, HBD 1, PSA 107.33, QED 0.28
Compound (SMILES): Cc1c(C(=O)c2ccccc2I)c2ccccc2n1CC1CCCCN1C
InChIKey: FPYAVJFDESIWFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 472.37, ALogP 5.27, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4ccc(Cl)cc4Cl)c3cc2cc1OCCN1CCOCC1
InChIKey: RPYAQLOPZBEZFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.42, ALogP 6.03, HBA 7, HBD 1, PSA 79.64, QED 0.3
Compound (SMILES): CC(C)(C)[Si](C)(C)OC1CC(n2ccc(=O)[nH]c2=O)OC1CNP(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: DXEQJDVNWKMZDS-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 573.66
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(C)cc1Cl
InChIKey: CFGXCBZBBBSXAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 533.03, ALogP 5.69, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): CCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: USFWUYMDOFJDDI-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.41, ALogP 4.6, HBA 3, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): Cc1c(C(=O)c2ccc(I)cc2)c2ccccc2n1CC1CCCCN1C
InChIKey: XUGCXQVKBYCHHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 472.37, ALogP 5.27, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cc1
InChIKey: OSNAJFJFYBDJTI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccc(Cl)c1
InChIKey: AHUTXLKOPODYFZ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)c(C)cc1Cl
InChIKey: FGKLQUDQGKTRSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 546.07, ALogP 5.61, HBA 8, HBD 1, PSA 82.88, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/CC1(C)SC(O)=C(C)C1=O
InChIKey: DTNTXGKXWKOGNH-FMIVXFBMSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.43, ALogP 4.93, HBA 3, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: GSZUYVOHQSBCMH-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.46, ALogP 5.38, HBA 3, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccccc1Cl
InChIKey: XOTGRISGKWUOHU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): Nc1cc(C(=O)NC[C@H]2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)O2)sc1Cl
InChIKey: QERPGNOOHMKUJW-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 450.9, ALogP 2.1, HBA 7, HBD 2, PSA 114.2, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: UNZHPVUBBKLAJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 553.45, ALogP 6.04, HBA 8, HBD 1, PSA 88.87, QED 0.26
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cnc(Cl)s1
InChIKey: ZDLLSWMVGIODIZ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 436.88, ALogP 1.91, HBA 7, HBD 1, PSA 101.07, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cn1
InChIKey: ZXSTZOOEFRAGJG-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.78
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: XYLOWGGIQOWLJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 566.49, ALogP 5.95, HBA 8, HBD 1, PSA 82.88, QED 0.26
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)nc1
InChIKey: DFCKVMFGLWCSNQ-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.73
Compound (SMILES): CN(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
InChIKey: FAQYFCCIHWKTEZ-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.92, ALogP 2.86, HBA 6, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: BZVKTCHXAVNHES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 567.47, ALogP 6.16, HBA 8, HBD 2, PSA 99.87, QED 0.24
Compound (SMILES): O=c1ccn(C2CC(O)C(CNP(=O)(Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]1
InChIKey: FYSSQQRJZMCREW-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 459.4, ALogP 2.04, HBA 8, HBD 3, PSA 131.88, QED 0.44
Compound (SMILES): O=C1COCCN1c1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: CJUFNXYJEONNDC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.94, ALogP 2.07, HBA 7, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): N=C(N)COc1cccc(CN2CC3C(NC(=O)c4ccc(Cl)s4)C=CC[C@H]3C2=O)c1
InChIKey: OOJSRSLUMZHMDO-KLAILNCOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.97, ALogP 3.05, HBA 5, HBD 3, PSA 108.51, QED 0.34
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1C
InChIKey: MVVIZZFYWPTCLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 533.03, ALogP 5.69, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): O=C(Nc1cccc2c1CN(Cc1cccc(CNc3ccncc3)c1)C2=O)c1ccc(Cl)s1
InChIKey: LRGYNNKHBMLPRD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489, ALogP 5.82, HBA 5, HBD 2, PSA 74.33, QED 0.34
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1cccs1
InChIKey: UQOQHYOVNHNKND-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.52, ALogP 3.2, HBA 6, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)c(Cl)cc1C
InChIKey: RPEJFDATCICOSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 547.06, ALogP 5.82, HBA 8, HBD 2, PSA 99.87, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1F
InChIKey: KFPYWHWKOQSZEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 536.99, ALogP 5.52, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): COc1cc2cc3c(Nc4cc(OC)c(OC)c(OC)c4)c(C#N)cnc3cc2cc1OCCN1CCN(C)CC1
InChIKey: GPGNRRFWAXPCTG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 557.65, ALogP 4.66, HBA 10, HBD 1, PSA 101.34, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc23)c(C)cc1Cl
InChIKey: CWCOWPZQFWSBMR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 533.03, ALogP 5.69, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): COc1cc2cc3c(Nc4cc(OC)c(OC)c(OC)c4)c(C#N)cnc3cc2cc1OCCN1CCOCC1
InChIKey: IDFGFXNUUGBOLS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 544.61, ALogP 4.75, HBA 10, HBD 1, PSA 107.33, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCN(C)CC5)cc4cc23)c(C)cc1Cl
InChIKey: UMSAIOJABJBHQN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 546.07, ALogP 5.61, HBA 8, HBD 1, PSA 82.88, QED 0.29
Compound (SMILES): COc1cc2cc3c(Nc4ccc(Cl)cc4Cl)c(C#N)cnc3cc2cc1OCCN1CCOCC1
InChIKey: BJHWPTOYYFZNQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.42, ALogP 6.03, HBA 7, HBD 1, PSA 79.64, QED 0.3
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: LBPLTZVLRLIUFZ-URLMMPGGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 716.51, ALogP 4.94, HBA 5, HBD 5, PSA 133.55, QED 0.13
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: NRAULVYUVFTNJO-SXOMAYOGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 687.48, ALogP 5.1, HBA 5, HBD 5, PSA 139.34, QED 0.11
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: SWTMDXFOYCONIX-IHLOFXLRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 757.57, ALogP 4.2, HBA 7, HBD 4, PSA 146.68, QED 0.13
Compound (SMILES): Oc1ccc(C2=C(Cc3ccccc3)c3ccc(O)cc3C2)cc1
InChIKey: ASQNWMRHCDGUAB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 314.38, ALogP 4.81, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): CCC(=O)Nc1cc(-c2sc(CC)nc2-c2cccc(C)c2)ccn1
InChIKey: QVEWLQUEUPMWAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 351.48, ALogP 5.09, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CCCC(=O)Nc1cc(-c2sc(CC)nc2-c2cccc(C)c2)ccn1
InChIKey: BMOINXPPDNBEDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.5, ALogP 5.48, HBA 4, HBD 1, PSA 54.88, QED 0.63
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCc3ccccc3)c2)c1
InChIKey: VTJQDHUUFIHILV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.67, ALogP 6.86, HBA 6, HBD 1, PSA 71.95, QED 0.26
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)C3CCCCC3)c2)s1
InChIKey: VWLHLJROFSNQEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.57, ALogP 6.26, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)Cc3ccccc3)c2)s1
InChIKey: IKWWNWZDGSCJRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 413.55, ALogP 5.92, HBA 4, HBD 1, PSA 54.88, QED 0.43