lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccc(S(N)(=O)=O)cc4)NC3C(F)(F)F)o2)cc1
InChIKey: GYBVPWYMKZPDQI-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 542.52, ALogP 2.11, HBA 7, HBD 3, PSA 165.8, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1
InChIKey: RISZJEPZUYFOAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 81690 nM (pChEMBL 4.090000152587891)
Descriptors: MW 406.85, ALogP 3.41, HBA 5, HBD 2, PSA 111.63, QED 0.65
Compound (SMILES): COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)c(O)c4)c(C)c3)cc2C)cc1O
InChIKey: AHXQOZBLQQBGCG-LTTYKRRRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 37540 nM (pChEMBL 4.429999828338623)
Descriptors: MW 480.56, ALogP 6.9, HBA 6, HBD 2, PSA 83.64, QED 0.28
Compound (SMILES): COc1cc(/C=C2/N=C(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIKey: PXWQOKSGKJOWOQ-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 46870 nM (pChEMBL 4.329999923706055)
Descriptors: MW 582.66, ALogP 3.48, HBA 9, HBD 2, PSA 149.62, QED 0.36
Compound (SMILES): CCC(C)(C)C1CCc2nc3sc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)c(N)c3cc2C1
InChIKey: DRBZWDIRUSGLRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 472.64, ALogP 4.32, HBA 6, HBD 3, PSA 128.17, QED 0.51
Compound (SMILES): CCCC1CC(=O)Oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(Cl)cc21
InChIKey: DJFPVZVYZFIYNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 452.92, ALogP 3.2, HBA 6, HBD 2, PSA 124.79, QED 0.49
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(S(N)(=O)=O)c4)ccc1c23
InChIKey: FMLZLEXODDALNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.5, ALogP 2.27, HBA 5, HBD 2, PSA 126.64, QED 0.64
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(OC(N)=O)cc2)cc1OC
InChIKey: HGEMQSAIBDNSEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 431.5, ALogP 3.49, HBA 7, HBD 3, PSA 139.37, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C(=O)OC)cc2)cc1OC
InChIKey: NAQVHWHJQHENSF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.51, ALogP 3.82, HBA 7, HBD 2, PSA 113.35, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(N(C)C)cc2)cc1OC
InChIKey: KZVYHRHYCJDLKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 415.54, ALogP 4.1, HBA 6, HBD 2, PSA 90.29, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(F)cc2)cc1OC
InChIKey: LBMJWZBTYOBSNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 390.46, ALogP 4.17, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)cc1
InChIKey: FVPBFFSSCFYKLN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 342.45, ALogP 4.03, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)nc1
InChIKey: JKSKINFMKRSXHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.43, ALogP 3.42, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C)cc2)nc1
InChIKey: FYUXYDHCNIKHKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.46, ALogP 3.73, HBA 5, HBD 2, PSA 90.71, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cnc(-c2ccccc2)nc1
InChIKey: FCYRPFZYGSLEOV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 344.42, ALogP 2.82, HBA 6, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): CC[N+](C)(C)CCCC(=O)[O-]
InChIKey: ISMYCKWHOZKHNJ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 159.23, ALogP -0.39, HBA 2, HBD 0, PSA 40.13, QED 0.51
Compound (SMILES): CC[N+](C)(CC)CCCC(=O)[O-]
InChIKey: JVRBBPXITQNGAX-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 173.26, ALogP 0, HBA 2, HBD 0, PSA 40.13, QED 0.53
Compound (SMILES): C[N+](C)(CCCC(=O)[O-])C1CC1
InChIKey: NURRUWKKFVPFME-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 171.24, ALogP -0.24, HBA 2, HBD 0, PSA 40.13, QED 0.54
Compound (SMILES): C[N+](C)(CCCC(=O)[O-])C1CCC1
InChIKey: MJKCIFWVKRGQDG-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 185.27, ALogP 0.15, HBA 2, HBD 0, PSA 40.13, QED 0.57
Compound (SMILES): C[N+](C)(CCF)CCCC(=O)O.[Cl-]
InChIKey: UBPQORNDGYKPKI-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 178.23, ALogP 0.9, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): C[N+]1(CCCC(=O)O)CCCC1.[Cl-]
InChIKey: DTPJXVOIRKKIDJ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 172.25, ALogP 1.09, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C=CC[N+](C)(C)CCCC(=O)[O-]
InChIKey: SYGGQSAYFXNZBV-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 171.24, ALogP -0.22, HBA 2, HBD 0, PSA 40.13, QED 0.41
Compound (SMILES): CC(C)[N+](C)(C)CCCC(=O)[O-]
InChIKey: DQMZLUQYQBFKMG-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 173.26, ALogP 0, HBA 2, HBD 0, PSA 40.13, QED 0.55
Compound (SMILES): C#CC[N+](C)(C)CCCC(=O)[O-]
InChIKey: SAJWDUCEEDTDAI-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 169.22, ALogP -0.77, HBA 2, HBD 0, PSA 40.13, QED 0.4
Compound (SMILES): C[N+](C)(CCCl)CCCC(=O)O.[Cl-]
InChIKey: WPGKQUVXZXEMAA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 194.68, ALogP 1.17, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): C[N+](C)(CCBr)CCCC(=O)O.[Cl-]
InChIKey: FLCUGIJRZJSQKV-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 239.13, ALogP 1.32, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CC(CCC(=O)[O-])[N+](C)(C)C
InChIKey: RXHVPPWXTMHWGY-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Binding affinity to purified human BBOX by isothermal titration calorimetry analysis
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 159.23, ALogP -0.39, HBA 2, HBD 0, PSA 40.13, QED 0.52
Compound (SMILES): C[N+](C)(C)C/C=C/C(=O)[O-]
InChIKey: GUYHPGUANSLONG-SNAWJCMRSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 143.19, ALogP -1, HBA 2, HBD 0, PSA 40.13, QED 0.38
Compound (SMILES): C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIKey: WFJHXXPYPMNRPK-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 181.26, ALogP -0.37, HBA 3, HBD 0, PSA 57.2, QED 0.44
Compound (SMILES): C[N+](C)(C)CCCP(=O)(O)O.[Cl-]
InChIKey: UXBKBYVJNFLQHC-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 182.18, ALogP 0.26, HBA 1, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): C[N+](C)(C)CCC[PH](=O)[O-]
InChIKey: WOSBPQBJRYGKCZ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 165.17, ALogP -0.08, HBA 2, HBD 0, PSA 40.13, QED 0.43
Compound (SMILES): CC[N+](C)(C)CCC[PH](=O)[O-]
InChIKey: PVGQQUKIKKYPAY-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 179.2, ALogP 0.31, HBA 2, HBD 0, PSA 40.13, QED 0.45
Compound (SMILES): C=C[N+](C)(C)NCCC(=O)[O-]
InChIKey: KDZPHTFWDPJPKE-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 158.2, ALogP -1.15, HBA 3, HBD 1, PSA 52.16, QED 0.41
Compound (SMILES): C[N+](C)(CCCl)NCCC(=O)O.[Br-]
InChIKey: WMHHQDITUXMALV-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 195.67, ALogP 0.28, HBA 2, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): C#CC[N+](C)(C)NCCC(=O)O.[Br-]
InChIKey: FRJIFLXKTPBUQU-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 171.22, ALogP -0.32, HBA 2, HBD 2, PSA 49.33, QED 0.34
Compound (SMILES): CN(CCC(=O)[O-])[N+](C)(C)C
InChIKey: NXHYIEABELXCMM-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 160.22, ALogP -1.32, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): CC[N+](C)(C)N(C)CCC(=O)[O-]
InChIKey: KFMCBCWQIINESA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 174.24, ALogP -0.93, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): CCC[N+](C)(C)N(C)CCC(=O)[O-]
InChIKey: AHIZOAWISBASFG-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 188.27, ALogP -0.54, HBA 3, HBD 0, PSA 43.37, QED 0.42
Compound (SMILES): CCN(CCC(=O)[O-])[N+](C)(C)C
InChIKey: OBLDMFJLZGNBSA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 174.24, ALogP -0.93, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): C[N+](C)(C)NCCS(=O)(=O)[O-]
InChIKey: WJDHUXMHKPAVKZ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincubated for 15 mins measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 182.25, ALogP -1.26, HBA 4, HBD 1, PSA 69.23, QED 0.33
Compound (SMILES): COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC(C)CCC=C(C)C)cc12
InChIKey: LWTZIZCUKHLGJW-UHFFFAOYSA-N
Target: Heat-shock protein (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25869
Assay: Inhibition of Plasmodium falciparum HSP90 K313Q mutant expressed in yeast assessed as growth inhibition of host after 72 hrs
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 458.6, ALogP 5, HBA 7, HBD 2, PSA 94.48, QED 0.34
Compound (SMILES): COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC3CCCCCCC3)cc12
InChIKey: UGFMPBWXPGKJHH-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: Binding affinity to N-terminal FLAG-tagged Plasmodium falciparum recombinant HSP90 (1 to 223) expressed in Escherichia coli BL21(DE3) by microscale thermophoresis assay
Measurement: Kd = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 458.6, ALogP 4.98, HBA 7, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)cc1
InChIKey: ROPDIILXQVFCKR-PKAIDYEGSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 768.93, ALogP 0.17, HBA 9, HBD 7, PSA 235.12, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C(=O)O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: QUPDUYISTHVAGP-WWMNZPEASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 790.96, ALogP -0.37, HBA 9, HBD 8, PSA 263.19, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: QHEMWMMKJVXDPX-YBVOJSTASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 710.9, ALogP 0.39, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)cc1
InChIKey: IMQMEJJPYCRMCV-PKAIDYEGSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 804.99, ALogP -0.28, HBA 10, HBD 7, PSA 252.19, QED 0.04
Compound (SMILES): C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO)C1CCCC1
InChIKey: QCMLFWWQGKFXQS-NOOLENRPSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 576.76, ALogP 0.24, HBA 6, HBD 6, PSA 156.86, QED 0.12
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(N)=O)C2CCCC2)cc1
InChIKey: OBCOUQWKBGJPFI-UWFZMRQDSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 780.94, ALogP 0.32, HBA 9, HBD 7, PSA 235.12, QED 0.05
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO)C2CCCC2)cc1
InChIKey: RVSBUVWESBGOMR-OPPLUPLLSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 767.95, ALogP 0.82, HBA 9, HBD 7, PSA 212.26, QED 0.05
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: SEZVZMIKECAWEG-JXWNBHMPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1405.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SVWSKJCJNAIKNH-MJZUAXFLSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-angiotensin 2 from human angiotensin 2 type-1 receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 2138.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CC[N+](C)(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: BIQZUGYXWKVLQS-VKOZLBNWSA-P
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1420.92
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ZTLIYGFATXKANY-NARBMPSYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1321.73
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: FIPCFBQOWIGQCK-CFXCWSAJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1179.53
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)cc2S(=O)(=O)[O-])cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: XXAJFHKETAFVCS-GPPUWUEZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1165.54
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)Cc1csc(=N)n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NC1CCN(C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: UOWYNKTUMKVAFW-BPTUYQQTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 680.9, ALogP 0.51, HBA 9, HBD 5, PSA 157.23, QED 0.11
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCNCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: REXLKLUHUFLTNJ-XFSNFYKNSA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1250.65
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)N[C@@H](C)C(N)=O)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: IMFTXRURRZOOOT-GKBSYGSLSA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1153.44
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: JGZCVJGERBCVAW-UDAPDHLFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1008.3
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WOVMVLSCFRLYJY-GTMCEHENSA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1067.37
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCOCC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: ANLBZWZSJVURRX-WLTNIFSVSA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1166.48
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NCC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: GDVCCXXQASCRNH-XWQGWOARSA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 1193.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(Cc5ccccc5)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: AHTOMUMOXQTHCH-NARBMPSYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1255.62
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)[nH]4)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: LNRBDCYFRSEYCN-WLTNIFSVSA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1165.5
Compound (SMILES): O=C(O)C[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S
InChIKey: VJWNLDSEFPHOHL-CCAPLTMGSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase subunit B ATPase activity assessed as consumption of inorganic phosphate by PNP-based absorbance assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.91, ALogP 4.76, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S
InChIKey: HJIQZYMJLJJHQY-CHJAJTDHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase subunit B ATPase activity assessed as consumption of inorganic phosphate by PNP-based absorbance assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 472.33, ALogP 4.38, HBA 6, HBD 2, PSA 108.05, QED 0.47
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NC(C)c3ccccc3)cc21
InChIKey: HJQVOZSSSQIYSV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 418.52, ALogP 4.32, HBA 3, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(SC)cc3)cc21
InChIKey: VGVYFGJFFXULOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.59, ALogP 4.49, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc21
InChIKey: LQLUWXFUOXBBHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.6, ALogP 5.06, HBA 3, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc21
InChIKey: QBMLPMWWISTVQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.49, ALogP 4.78, HBA 3, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21
InChIKey: VUTNNUCTOQWFCV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.5, ALogP 3.64, HBA 4, HBD 1, PSA 96.26, QED 0.64
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc21
InChIKey: CDCUYTDPBNNJDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 482.58, ALogP 3.17, HBA 5, HBD 1, PSA 106.61, QED 0.56
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3cc(OC)c(OC)c(OC)c3)cc21
InChIKey: CLICPRMRJONPKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 494.57, ALogP 3.79, HBA 6, HBD 1, PSA 100.16, QED 0.5
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21
InChIKey: KCLNUWOIPKUVNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 448.5, ALogP 3.49, HBA 5, HBD 1, PSA 90.93, QED 0.62
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: HPMKECMYBOYYGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.46, ALogP 4.09, HBA 3, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)Nc3ccc(OC)cc3)cc21
InChIKey: GAXWVBMFBCTPPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.49, ALogP 4.09, HBA 4, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCc3ccc(OC)cc3)cc21
InChIKey: YARXAQOOCYBPAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 448.54, ALogP 3.81, HBA 4, HBD 1, PSA 81.7, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2[S+]3[O-])cc1
InChIKey: HRPFQYYKTVOIMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.46, ALogP 3.36, HBA 4, HBD 2, PSA 90.49, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2[S+]3[O-])cc1
InChIKey: VHTCFWQCHOZBLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 420.49, ALogP 3.38, HBA 4, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): CCCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: WXTCFMURJMFQKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.54, ALogP 4.16, HBA 4, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: WJXOCGKBTPFBGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.44, ALogP 3.7, HBA 3, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2[S+]3[O-])cc1
InChIKey: OVSYCGRHGBIWAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 406.46, ALogP 3.7, HBA 4, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccccc3)cc21
InChIKey: OQLVYFJDRMBDEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 390.46, ALogP 3.37, HBA 3, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIKey: IXCAEUMWYVWNPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 408.45, ALogP 3.51, HBA 3, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21
InChIKey: UVDKNORLEFTOMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.91, ALogP 4.03, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3cccc(Cl)c3)cc21
InChIKey: XMYUQPZEVYTYAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.91, ALogP 4.03, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(Br)cc3)cc21
InChIKey: NXRNOJKUXYWBIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 469.36, ALogP 4.14, HBA 3, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccccn3)cc21
InChIKey: KFMUKZMTBUYCCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.45, ALogP 2.77, HBA 4, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: RANRSXNHVJZBGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 391.45, ALogP 2.77, HBA 4, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCN3CCCC3)cc21
InChIKey: PYVFEIJTIUOBFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.5, ALogP 2.27, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCN3CCCCC3)cc21
InChIKey: ZRMUKMPLFVQJES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 411.53, ALogP 2.66, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1[S+]2[O-]
InChIKey: GAUDHVYNVFYMSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 385.49, ALogP 2.12, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: STPRJGIWQVNMMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.52, ALogP 4.76, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: UFOYCFLCNQFALX-HKBQPEDESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.52, ALogP 3.77, HBA 4, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): CCN1C(=O)c2ccccc2[S@@+]([O-])c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: UFOYCFLCNQFALX-WJOKGBTCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 > 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 434.52, ALogP 3.77, HBA 4, HBD 1, PSA 81.7, QED 0.62