lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XXSQRHMSXRRFQG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 721.76, ALogP 5.43, HBA 7, HBD 1, PSA 82.94, QED 0.21
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NNc1ccccc1)C(=O)O)C(=O)O
InChIKey: VJGPPVUHQVJHJM-KOLCDFICSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.32, ALogP 0.41, HBA 5, HBD 5, PSA 141.75, QED 0.42
Compound (SMILES): N[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: FOWLPLJQDVNWOP-NEPJUHHUSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]-D-Asp uptake assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP 0.81, HBA 5, HBD 4, PSA 138.95, QED 0.53
Compound (SMILES): N#CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: LBUMBNGDQWIQCM-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 200.19, ALogP -0.21, HBA 4, HBD 3, PSA 124.41, QED 0.54
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O
InChIKey: VMZWGONYFYNQHE-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 234.21, ALogP -1.23, HBA 5, HBD 5, PSA 149.95, QED 0.27
Compound (SMILES): NCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: GCNPPUQKACZOES-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 190.2, ALogP -1.16, HBA 4, HBD 4, PSA 126.64, QED 0.42
Compound (SMILES): NCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APZMCUMLPRUVCO-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 204.23, ALogP -0.77, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1CCCN[C@H](C(=O)O)C1
InChIKey: RUDCXNDTVSNUGN-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 187.19, ALogP -0.09, HBA 3, HBD 3, PSA 86.63, QED 0.56
Compound (SMILES): COc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: SBFNFABDSZJYPK-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.4, ALogP 4.44, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: DDFSEWYRBITSSA-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.43, ALogP 4.99, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC(C)c1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: LGZFNUULAZCXCA-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.45, ALogP 5.55, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1O[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PXAKBMVJDKGHLM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1cc(O[C@@H](Cc2ccccc2)C(=O)O)ccc1-c1ccccc1
InChIKey: RKLOUUBHZRRTMP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1O[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HDXKLNGXXAFAPN-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 346.43, ALogP 5.05, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1cc(OC(Cc2ccccc2)C(=O)O)cc(C)c1-c1ccccc1
InChIKey: FDKXDQKPXBSEPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.43, ALogP 5.05, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: XJANEQPBBLEESP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.43, ALogP 5.05, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: TYRVZFNSULCREZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1cccc(-c2ccc(OC(Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: HAVTVADZZNLNFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: FTYUGIQCLGYMCI-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1C
InChIKey: OCEULPGNJHJWSZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 346.43, ALogP 5.05, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2F)cc1
InChIKey: CDBJYYRBYINYBE-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 336.36, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: HKNAFNVQMGGMAT-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.37, ALogP 5.45, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2-c2ccccc2)cc1
InChIKey: RXAISBOQWVAMKP-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.47, ALogP 6.1, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3c4ccccc4[nH]c(=O)n3n2)cc1
InChIKey: OXRFIKGWGNTOAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 291.31, ALogP 2.85, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Nc1nc2ccccc2c2cc(-c3ccco3)nn12
InChIKey: GCEXNVIZJIGQML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 250.26, ALogP 2.72, HBA 5, HBD 1, PSA 69.35, QED 0.56
Compound (SMILES): CN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: YQANUQAHLBEXHV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 > 20700 nM (pChEMBL 4.684000015258789)
Descriptors: MW 357.41, ALogP 3.04, HBA 5, HBD 0, PSA 66.1, QED 0.56
Compound (SMILES): Cn1c2c(c3ccc(NC(=O)C(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: SGJPENVWCVSRKV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Binding affinity to recombinant Tdp1 (unknown origin) using 3'-phosphate(GATCTAAAAGACTT) as substrate by surface plasmon resonance analysis
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 348.31, ALogP 1.77, HBA 5, HBD 2, PSA 105.47, QED 0.51
Compound (SMILES): CCCN(c1ccon1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: JFDYRYFOZRGFBC-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 326.34, ALogP 3.82, HBA 3, HBD 0, PSA 46.34, QED 0.65
Compound (SMILES): N#Cc1cccc(NP(=O)(c2ccccc2)c2ccccc2)c1
InChIKey: MHWRRDSOPZFGOJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.32, ALogP 3.9, HBA 2, HBD 1, PSA 52.89, QED 0.74
Compound (SMILES): CCCN(c1cccc(C#N)c1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: YVQQXCIARSSGNM-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 360.4, ALogP 4.7, HBA 2, HBD 0, PSA 44.1, QED 0.6
Compound (SMILES): CCCN(c1cccc(S(C)(=O)=O)c1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: ZYEADHURPDHKRY-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 413.48, ALogP 4.24, HBA 3, HBD 0, PSA 54.45, QED 0.54
Compound (SMILES): COc1ccc(-c2ncccc2NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: BRICGKXBKLEEGW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 400.42, ALogP 5.1, HBA 3, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): O=P(Nc1cc(F)ccc1-n1cccn1)(c1ccccc1)c1ccccc1
InChIKey: BXDCBYARCQQTBD-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 377.36, ALogP 4.35, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=P(NCc1ccccc1-c1cccnc1)(c1ccccc1)c1ccccc1
InChIKey: DHYYFTONAREHFK-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 384.42, ALogP 4.77, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(c1cccnc1)c1cccnc1
InChIKey: POZWXIVIAWFJOK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.39, ALogP 4.58, HBA 3, HBD 0, PSA 42.85, QED 0.48
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(c1ccccc1)c1cccnc1
InChIKey: QWDDTOMERKJRQK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.4, ALogP 5.19, HBA 2, HBD 0, PSA 29.96, QED 0.45
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(c1cccnc1)N1CCCCC1
InChIKey: QUQHZFNLZWQRPY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.44, ALogP 4.58, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CCCNC(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: ARFLILSZBOWHGT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.4, ALogP 4.09, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=P(NCc1cccnc1-c1cccc(Cl)c1)(c1ccccc1)c1ccccc1
InChIKey: GDJSEBTWXQHFRV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.86, ALogP 5.42, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2ncccc2CNP(=O)(c2ccccc2)c2ccccc2)c1
InChIKey: NDJUXDNSHSEHEC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 409.43, ALogP 4.64, HBA 3, HBD 1, PSA 65.78, QED 0.47
Compound (SMILES): O=P(NCc1cccnc1-c1cc(Cl)cc(Cl)c1)(c1ccccc1)c1ccccc1
InChIKey: BFJXIEWOFRIOQH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.31, ALogP 6.07, HBA 2, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): O=P(NCc1cccnc1-c1cccnc1)(c1ccccc1)c1ccccc1
InChIKey: YNZQNBOSAUGHEZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 385.41, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: PRXWWJUWFYAFRK-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.38, ALogP 4.23, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: QLYYCUQQWPWCAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: UZRQUYOHSFAJFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: WNGWFFRYQWCYAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 527.91, ALogP 5.08, HBA 5, HBD 1, PSA 65.54, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1
InChIKey: QBOUKBSEZKCZOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=C1CCc2cc(C(O)c3ccncc3)cc3c2N1CC3
InChIKey: LMKFQLJABRFIRD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 280.33, ALogP 2, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): O=C1CCc2cc(Cc3ccncc3)cc3c2N1CC3
InChIKey: TWPPKKSXNRKDOH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 264.33, ALogP 2.51, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): C=C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: CXLKZWZMINMQCK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 276.34, ALogP 2.98, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CC(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: OTELQVBJAIQHDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 278.36, ALogP 3.07, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CC(C)C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: QWDAAGTUPWTYTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.41, ALogP 3.7, HBA 2, HBD 0, PSA 33.2, QED 0.87
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)C3CCCCC3)cc3c2N1CC3
InChIKey: BGVITKFVLQMQLA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.47, ALogP 4.63, HBA 2, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C1CCc2cc(C(O)(c3ccccc3)c3ccncc3)cc3c2N1CC3
InChIKey: DORBQYJIKXWGNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 356.43, ALogP 3.2, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3)c3ccncc3)cc3c2N1CC3
InChIKey: XTUAMKWTONRPOP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 5399 nM (pChEMBL 5.269999980926514)
Descriptors: MW 340.43, ALogP 4.1, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): COc1ccccc1C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: URABBVHZBALPIN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1cccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: PQMAAJJDEGAAEZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 2539 nM (pChEMBL 5.590000152587891)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1ccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: HBGOJLPUGWUXFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3cccc(F)c3)cc3c2N1CC3
InChIKey: ZZBHFQHOABMONM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.42, ALogP 4.24, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3ccc(F)cc3)cc3c2N1CC3
InChIKey: LWKVNAFICMOXCO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.42, ALogP 4.24, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3cccc(Cl)c3)cc3c2N1CC3
InChIKey: CWQIYOHKMPSADC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.87, ALogP 4.75, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3ccc(Cl)cc3)cc3c2N1CC3
InChIKey: OEOFQWGTPGDJIF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 374.87, ALogP 4.75, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1cccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: FKYHZGBEOXUCRX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 354.45, ALogP 4.41, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c2N1CC3
InChIKey: NFARRSJDQSVNRS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.42, ALogP 6.13, HBA 2, HBD 0, PSA 33.2, QED 0.43
Compound (SMILES): O=C1CCc2cc(C(O)c3cccnc3)cc3c2N1CC3
InChIKey: NSWXDZFUDWRMOK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 280.33, ALogP 2, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): O=C1CCc2cc(Cc3cccnc3)cc3c2N1CC3
InChIKey: MRAMDCYJSHLAPU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 264.33, ALogP 2.51, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): C=C(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: BRYLCNFHTASCHP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 276.34, ALogP 2.98, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CC(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: XWFBFBBCLZMQRF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 278.36, ALogP 3.07, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3)c3cccnc3)cc3c2N1CC3
InChIKey: HIKPYRJBXFYBLG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 340.43, ALogP 4.1, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): COc1ccccc1C(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ZFAYMNZFQOEKNJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Cc1cccc(C(c2cccnc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: SEIHBIOLOCLVGP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 354.45, ALogP 4.41, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3cccnc3)c3cccc(Cl)c3)cc3c2N1CC3
InChIKey: CSLHEZWDQXNXJA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 374.87, ALogP 4.75, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): O=C1CCc2cc(C(c3ccc(F)cc3)c3cccnc3)cc3c2N1CC3
InChIKey: XHJSBSUZQWMMHG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.42, ALogP 4.24, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(cc(C#CCc3ccccc3)n2C)n(C)c1=O
InChIKey: ANMVGKVCBFHGTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 1.17, HBA 5, HBD 0, PSA 48.93, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(cc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: HMEKXQYELFBFSO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 333.77, ALogP 1.81, HBA 6, HBD 0, PSA 58.16, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(cc(OCc3ccc(Cl)c(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: TXKXESVRMJEVTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 582.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 401.77, ALogP 2.83, HBA 6, HBD 0, PSA 58.16, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(cc(OCc3ccc4ccccc4c3)n2C)n(C)c1=O
InChIKey: YYJBFSNDZBRUFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 2.31, HBA 6, HBD 0, PSA 58.16, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(cc(Oc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: JQLLWFVPROVRDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.75, ALogP 2.02, HBA 6, HBD 0, PSA 58.16, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(cc(Oc3cccc(-c4ccccc4)c3)n2C)n(C)c1=O
InChIKey: VTHJZJDQRGPHOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 3.04, HBA 6, HBD 0, PSA 58.16, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(cc(NC(=O)c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: QFZGBTDEZXTGJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.77, ALogP 1.48, HBA 6, HBD 1, PSA 78.03, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(cc(-n3cc(-c4ccc(Cl)cc4)nn3)n2C)n(C)c1=O
InChIKey: RWDJCJAJXOOBDM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 370.8, ALogP 1.48, HBA 8, HBD 0, PSA 79.64, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(cc(-c3nc4ccc(Cl)cc4o3)n2C)n(C)c1=O
InChIKey: HCOHLYSYAPVZHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.76, ALogP 2.04, HBA 7, HBD 0, PSA 74.96, QED 0.53
Compound (SMILES): CCn1c(/C=C/c2ccc(Cl)cc2)cc2c1c(=O)n(C)c(=O)n2C
InChIKey: HXLLLERSRXPRGW-JXMROGBWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.81, ALogP 2.88, HBA 5, HBD 0, PSA 48.93, QED 0.73
Compound (SMILES): CCn1c(=O)c2c(cc(/C=C/c3ccc(Cl)cc3)n2C)n(CC)c1=O
InChIKey: QAQCQFXJKYDZKJ-DHZHZOJOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 3.37, HBA 5, HBD 0, PSA 48.93, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(cc(C#Cc3ccc(Cl)cc3)n2C)n(CC)c1=O
InChIKey: LDMVNXCBKKEAJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 2.59, HBA 5, HBD 0, PSA 48.93, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(cc(OCc3ccc(Cl)cc3)n2C)n(CC)c1=O
InChIKey: XDRQJLQVHTXTQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 2.77, HBA 6, HBD 0, PSA 58.16, QED 0.7
Compound (SMILES): COc1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: NJLQPMNFRKDJIR-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 762.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.37, ALogP 1.75, HBA 6, HBD 0, PSA 58.16, QED 0.74
Compound (SMILES): CCCOc1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: ZZMIPZLRKFEGIA-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 353.42, ALogP 2.53, HBA 6, HBD 0, PSA 58.16, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: KXIAPZBSMUEUCE-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 266.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.24, ALogP 2.51, HBA 5, HBD 0, PSA 48.93, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(Cl)c(Cl)c3)n2C)n(C)c1=O
InChIKey: PWIURQJUJAHQCK-GQCTYLIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.23, ALogP 3.05, HBA 5, HBD 0, PSA 48.93, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc4c(c3)OCO4)n2C)n(C)c1=O
InChIKey: LQPREAQKIYKQRO-GQCTYLIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 467.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.35, ALogP 1.47, HBA 7, HBD 0, PSA 67.39, QED 0.71
Compound (SMILES): CC(=O)NCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: ALAGUVDTKNSBJJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 713.71, ALogP 5.29, HBA 7, HBD 2, PSA 91.73, QED 0.21
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: GEJJNKSHZCULKC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 685.66, ALogP 4.64, HBA 7, HBD 2, PSA 105.72, QED 0.2
Compound (SMILES): CN(C)C(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XDHDZGUKYKDTIV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 713.71, ALogP 5.24, HBA 7, HBD 1, PSA 82.94, QED 0.19
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCCCC2)C1
InChIKey: NIAKGPCXIVJMCM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 655.67, ALogP 6.86, HBA 5, HBD 2, PSA 79.42, QED 0.19
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCCCC2)C1
InChIKey: CSROLUABTPSTFR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 683.68, ALogP 5.79, HBA 6, HBD 2, PSA 96.49, QED 0.17
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1
InChIKey: SSLQNKGBUFHNOQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 723.67, ALogP 7.65, HBA 5, HBD 2, PSA 79.42, QED 0.17
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1
InChIKey: XZOFNKRNWIKWEF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 751.68, ALogP 6.58, HBA 6, HBD 2, PSA 96.49, QED 0.15
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIKey: OMCRIJQOIAKPRU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 732.76, ALogP 7.2, HBA 6, HBD 2, PSA 82.66, QED 0.15
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: YWWJQVWTTIXPRU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 657.65, ALogP 5.71, HBA 6, HBD 2, PSA 88.65, QED 0.23
Compound (SMILES): Cc1nc2sc(C(=O)NC3CCCCC3)c(N)c2c(C)c1Cl
InChIKey: QGJSQMXCGJOCHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 337.88, ALogP 4.21, HBA 4, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: GDFPOIHRMVYESO-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assessed as inhibition of collagen-induced platelet aggregation pre-incubated for 30 mins before collagen stimulation by aggregometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.23, ALogP 4.98, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: JNBXTAVYSJHVOK-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 363.26, ALogP 4.99, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(F)ccc1O
InChIKey: PJKOSKKLDHPIGI-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 367.22, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): COc1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: FYBGLYVXXGYEGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.26, ALogP 4.69, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1O
InChIKey: UAYXSRUWKFPICX-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.23, ALogP 4.59, HBA 4, HBD 2, PSA 92.47, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: YBMQJGHRUVZVEV-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assessed as inhibition of collagen-induced platelet aggregation pre-incubated for 30 mins before collagen stimulation by aggregometry
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 419.73, ALogP 4.88, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: URKZIEXMAZOOFU-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 397.7, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: XJZGVGGXZKPYHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): O=P(Nc1cccnc1)(c1ccccc1)c1ccccc1
InChIKey: IJFWOYIPMNUROU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.29, ALogP 3.42, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N(c1cccnc1)c1cccnc1
InChIKey: LQVYUDPCNNIYBD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.38, ALogP 4.54, HBA 3, HBD 0, PSA 46.09, QED 0.48