lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: RIXYXNHMXROSFJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.54, ALogP 5.88, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: SOAQDTZHQMIXOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.41, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NVHPXYIRNJFKTE-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 603.68, ALogP -2.83, HBA 8, HBD 10, PSA 270.72, QED 0.07
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.O=C(O)C(F)(F)F
InChIKey: UMUOESJKHNRZKV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OVWLEYOBFMGNDC-KTTVMVHHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of human recombinant integrin alphavbeta6 incubated for 1 hr by ELISA assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1076.18
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: RQAGIIPBHMAHTO-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 3.49, HBA 4, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-DUOVIKOCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-TWFHAPMSSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-RYLXDESZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O
InChIKey: ZPLWVCHCWZALGS-SUNYJGFJSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.53, ALogP -3.2, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): O=C1NCCc2ccc(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
InChIKey: AJMQODPAUXMBSS-DCRHPOARSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin-D1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1019.13
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha4beta2 nAChR in rat brain striatal slices assessed as release of [3H]dopamine release
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): [Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: RIXYXNHMXROSFJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.54, ALogP 5.88, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: SOAQDTZHQMIXOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.41, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NVHPXYIRNJFKTE-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 603.68, ALogP -2.83, HBA 8, HBD 10, PSA 270.72, QED 0.07
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.O=C(O)C(F)(F)F
InChIKey: UMUOESJKHNRZKV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OVWLEYOBFMGNDC-KTTVMVHHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1076.18
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: RQAGIIPBHMAHTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 3.49, HBA 4, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-DUOVIKOCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-TWFHAPMSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-RYLXDESZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O
InChIKey: ZPLWVCHCWZALGS-SUNYJGFJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.53, ALogP -3.2, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at alpha4beta2 nAChR in rat brain striatal slices assessed as inhibition of nicotine-induced release of [3H]dopamine release
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): [Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: RIXYXNHMXROSFJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium influx by calcium-4 based FLIPR analysis
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.54, ALogP 5.88, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: SOAQDTZHQMIXOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium influx by calcium-4 based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.41, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NVHPXYIRNJFKTE-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 603.68, ALogP -2.83, HBA 8, HBD 10, PSA 270.72, QED 0.07
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.O=C(O)C(F)(F)F
InChIKey: UMUOESJKHNRZKV-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 2807 nM (pChEMBL 5.550000190734863)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OVWLEYOBFMGNDC-KTTVMVHHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1076.18
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: RQAGIIPBHMAHTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 3.49, HBA 4, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-DUOVIKOCSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-TWFHAPMSSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-RYLXDESZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O
InChIKey: ZPLWVCHCWZALGS-SUNYJGFJSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.53, ALogP -3.2, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin-A (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1412.37
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NVHPXYIRNJFKTE-HAGHYFMRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 603.68, ALogP -2.83, HBA 8, HBD 10, PSA 270.72, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OVWLEYOBFMGNDC-KTTVMVHHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1076.18
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin-D1 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1412.37
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium influx by calcium-4 based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)O)ncn1-2
InChIKey: LNWKMCTYBSXUHQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.33, ALogP 2.3, HBA 5, HBD 1, PSA 80.37, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)O)ncn1-2
InChIKey: LNWKMCTYBSXUHQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.33, ALogP 2.3, HBA 5, HBD 1, PSA 80.37, QED 0.73
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha2betagammadelta nAChR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: RQAGIIPBHMAHTO-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 3.49, HBA 4, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin-A (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1412.37
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha2betagammadelta nAChR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: RQAGIIPBHMAHTO-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 3.49, HBA 4, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: MUELJKGLEWMMHK-JDGHJNSRSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from SR3A cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 703.68, ALogP -1.23, HBA 14, HBD 9, PSA 300.18, QED 0.09
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O
InChIKey: CIMMACURCPXICP-PNQRDDRVSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: JCJPLUSJLIHBJA-MUDNTRMXSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from SR3A cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 832.84, ALogP -1.38, HBA 17, HBD 10, PSA 344.66, QED 0.07
Compound (SMILES): COC(=O)[C@@H](CSCc1ccccc1)NC(C)=O
InChIKey: NELLUUAGFXJBKY-GFCCVEGCSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35956
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.35, ALogP 1.6, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCc1c2c(nc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc13)-c1cc([C@@](O)(CC)C(=O)O)c(CO)c(=O)n1C2
InChIKey: QTDOSXMJZIEEDG-CAYKMONMSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 586.55, ALogP -0.57, HBA 12, HBD 7, PSA 229.1, QED 0.14
Compound (SMILES): CCSC[C@@H](NC(C)=O)C(=O)O
InChIKey: BSVHABSINROVJJ-ZCFIWIBFSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35956
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 191.25, ALogP 0.33, HBA 3, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CZGFLAQOJPXVRV-JRSYHJKYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicle from MRP1-expressing HeLa cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.51, ALogP 0.5, HBA 8, HBD 6, PSA 156.91, QED 0.37
Compound (SMILES): C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O
InChIKey: DWEMVKUDQCSHGT-HJTSIMOOSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.53, ALogP 2.49, HBA 6, HBD 2, PSA 117.97, QED 0.66
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)c(OC)c1
InChIKey: VHQCDGLXBNYODC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: PEBPOXHHZUCJAF-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 571.64, ALogP 2.39, HBA 10, HBD 5, PSA 202.34, QED 0.15
Compound (SMILES): CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: RKUARKPWZHCNMB-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 571.64, ALogP 2.39, HBA 10, HBD 5, PSA 202.34, QED 0.16
Compound (SMILES): CNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: RDEKYROQCDTNPC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.46, ALogP 3.3, HBA 8, HBD 3, PSA 106.82, QED 0.49
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: BJNUCAZGXXFVAJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.45, ALogP 4.38, HBA 6, HBD 1, PSA 78.85, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2CC1CCNCC1
InChIKey: MMLQRPIKFVUPJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 2.08, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): CC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIKey: MVIHEGXCXLFEMC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.34, ALogP 2.83, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCCN1CCC(CCn2nc(-c3ccc4cc(OCC)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: DFRVFSTUCKJLTD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-point dilutions (3-fold dilutions) during the enzymatic reactions. TgCDPK1 enzymatic inhibition was determined with a coupled luciferase assay (Kinaseglo®). 2.1 nM TgCDPK1 and 20 μM BioSyntide-2 (American Peptide Company, Inc. Sunnyvale, Calif.)) were incubated in 25 μL of buffer containing 1 mM EGTA (pH 7.2), 10 mM MgCl2, 20 mM HEPES, pH 7.5 (KOH), 0.1% BSA, and 2 mM CaCl2. The reaction was initiated with the addition of ATP at a 10 μM final concentration. After incubating at 30° C. for 90 min., changes in ATP concentration were determined by adding Kinaseglo® luciferase reagent (Promega, Madison, Wis.) and measuring luminescence with a MicroBeta2 multi-label plate reader (Perkin Elmer, Waltham, Mass.). Results were converted to percent inhibition, and IC50 values were calculated using nonlinear regression analysis in GraphPad Prism.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.61, ALogP 5.14, HBA 7, HBD 1, PSA 82.09, QED 0.39
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: KDDHBEBXEUYFNL-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.51
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)c2c(N)ncnc21
InChIKey: XCFKTIVHIIOEHO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.94, ALogP 6.04, HBA 6, HBD 1, PSA 78.85, QED 0.36
Compound (SMILES): CCOc1ccc2cc(-c3nn(CCC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: HNFQDFJWGOHWDP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-point dilutions (3-fold dilutions) during the enzymatic reactions. TgCDPK1 enzymatic inhibition was determined with a coupled luciferase assay (Kinaseglo®). 2.1 nM TgCDPK1 and 20 μM BioSyntide-2 (American Peptide Company, Inc. Sunnyvale, Calif.)) were incubated in 25 μL of buffer containing 1 mM EGTA (pH 7.2), 10 mM MgCl2, 20 mM HEPES, pH 7.5 (KOH), 0.1% BSA, and 2 mM CaCl2. The reaction was initiated with the addition of ATP at a 10 μM final concentration. After incubating at 30° C. for 90 min., changes in ATP concentration were determined by adding Kinaseglo® luciferase reagent (Promega, Madison, Wis.) and measuring luminescence with a MicroBeta2 multi-label plate reader (Perkin Elmer, Waltham, Mass.). Results were converted to percent inhibition, and IC50 values were calculated using nonlinear regression analysis in GraphPad Prism.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.49
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1
InChIKey: ZOVKFJPIFCBGJO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-point dilutions (3-fold dilutions) during the enzymatic reactions. TgCDPK1 enzymatic inhibition was determined with a coupled luciferase assay (Kinaseglo®). 2.1 nM TgCDPK1 and 20 μM BioSyntide-2 (American Peptide Company, Inc. Sunnyvale, Calif.)) were incubated in 25 μL of buffer containing 1 mM EGTA (pH 7.2), 10 mM MgCl2, 20 mM HEPES, pH 7.5 (KOH), 0.1% BSA, and 2 mM CaCl2. The reaction was initiated with the addition of ATP at a 10 μM final concentration. After incubating at 30° C. for 90 min., changes in ATP concentration were determined by adding Kinaseglo® luciferase reagent (Promega, Madison, Wis.) and measuring luminescence with a MicroBeta2 multi-label plate reader (Perkin Elmer, Waltham, Mass.). Results were converted to percent inhibition, and IC50 values were calculated using nonlinear regression analysis in GraphPad Prism.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 403.49, ALogP 3.02, HBA 8, HBD 2, PSA 103.77, QED 0.53
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: PHSBLNQTZKZQLY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 430.56, ALogP 4.26, HBA 7, HBD 2, PSA 90.88, QED 0.47
Compound (SMILES): CC(C)(C)n1ncc2c(N)ncnc21
InChIKey: VAJUWSKUVHLSQA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.24, ALogP 1.16, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Cc1cccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIKey: UBQQBKZGACTEJP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21
InChIKey: MGARWHQGMCYTAL-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 443.94, ALogP 6.04, HBA 6, HBD 1, PSA 78.85, QED 0.36
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(CCCN)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: UAAQWLWCHSPTEB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-point dilutions (3-fold dilutions) during the enzymatic reactions. TgCDPK1 enzymatic inhibition was determined with a coupled luciferase assay (Kinaseglo®). 2.1 nM TgCDPK1 and 20 μM BioSyntide-2 (American Peptide Company, Inc. Sunnyvale, Calif.)) were incubated in 25 μL of buffer containing 1 mM EGTA (pH 7.2), 10 mM MgCl2, 20 mM HEPES, pH 7.5 (KOH), 0.1% BSA, and 2 mM CaCl2. The reaction was initiated with the addition of ATP at a 10 μM final concentration. After incubating at 30° C. for 90 min., changes in ATP concentration were determined by adding Kinaseglo® luciferase reagent (Promega, Madison, Wis.) and measuring luminescence with a MicroBeta2 multi-label plate reader (Perkin Elmer, Waltham, Mass.). Results were converted to percent inhibition, and IC50 values were calculated using nonlinear regression analysis in GraphPad Prism.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 445.57, ALogP 3.61, HBA 8, HBD 2, PSA 108.11, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@@]21C
InChIKey: KXGVEGMKQFWNSR-JRALVLIOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)c2c(N)ncnc21
InChIKey: LPHRWFLVTLSQRC-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 409.49, ALogP 5.39, HBA 6, HBD 1, PSA 78.85, QED 0.42
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: KONPIFGGWNMOKY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C(C)=O)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: BUNKNNOQAMJXHS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.54, ALogP 3.89, HBA 7, HBD 1, PSA 99.16, QED 0.5
Compound (SMILES): CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): C1CCC2(CC1)CCNCC2
InChIKey: LIZKZVQBLDHKCY-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus A/Udorn/72 matrix protein 2 expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 153.27, ALogP 2.32, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CN(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): COC(=O)CN1C(=O)N(CCCCN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: LUIJLIIDIVJXQI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 570.69, ALogP 3.98, HBA 7, HBD 0, PSA 82.63, QED 0.2
Compound (SMILES): N=C(N)NC(=N)NC12CC3CC(CC(C3)C1)C2
InChIKey: DZFJHDNHQUMWMX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.34, ALogP 0.96, HBA 2, HBD 5, PSA 97.78, QED 0.35
Compound (SMILES): N=C(N)SCc1cccc2c1oc1c(CSC(=N)N)cccc12
InChIKey: DYFMZELGKHUTCS-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Competitive inhibition of human DMT1 expressed in HEK293T cells by measuring inhibition of radiolabeled-55Fe2+ uptake by Dixon plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.47, ALogP 3.84, HBA 5, HBD 4, PSA 112.88, QED 0.42