lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN(C(=O)c1ccc(Cl)c(Cl)c1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: CUZDBNKFSQWNKG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 = 3501 nM (pChEMBL 5.460000038146973)
Descriptors: MW 481.42, ALogP 4.72, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): NCC1CCC(CCc2cccnc2)O1
InChIKey: LCUQDUYHYRSPMJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 8517 nM (pChEMBL 5.070000171661377)
Descriptors: MW 206.29, ALogP 1.52, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): NCCC1CCC(Cc2ccccc2)O1
InChIKey: FZRYLYZNENTFJM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(CCC2CCC(CCN)O2)ccc1F
InChIKey: TUZLHPUVXHTPCQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 251.34, ALogP 2.96, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCCC1CCC(CCc2ccc(O)cc2)O1
InChIKey: XXFWDPHWYVNJQG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 5947 nM (pChEMBL 5.230000019073486)
Descriptors: MW 235.33, ALogP 2.22, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): NCCC1CCC(c2ccco2)O1
InChIKey: GNCUMPKNBKWCMB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.24, ALogP 1.85, HBA 3, HBD 1, PSA 48.39, QED 0.77
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CN)O1
InChIKey: AZMKBJHIXZCVNL-BXKDBHETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 71990 nM (pChEMBL 4.139999866485596)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1C1CCC(CN)O1
InChIKey: AZMKBJHIXZCVNL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 57020 nM (pChEMBL 4.239999771118164)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-ZWNOBZJWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): CC1(NCC(=O)N2C[C@H](F)C[C@@H]2C#N)CCN(S(C)(=O)=O)CC1
InChIKey: ZPUILNOHDOBYOB-VXGBXAGGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.43, ALogP -0.15, HBA 5, HBD 1, PSA 93.51, QED 0.76
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: IDKRBDPKBAQNEZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.95, ALogP 6.13, HBA 4, HBD 0, PSA 51.66, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: IMNAYTZSJCRZIO-RLRCJDGOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 739.98, ALogP 5.17, HBA 7, HBD 4, PSA 131.08, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: OTTBBRFLXGZXST-KPXRDTHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 757.97, ALogP 5.31, HBA 7, HBD 4, PSA 131.08, QED 0.11
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1
InChIKey: QQBIHVNKZCDPGZ-QPPIDDCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 719.99, ALogP 4.94, HBA 7, HBD 3, PSA 122.29, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)c1ccccc1
InChIKey: OWWDZRJCQISTSQ-NOWQQFBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 677.85, ALogP 5.68, HBA 7, HBD 4, PSA 136.84, QED 0.07
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: FJKQCZAIQHRDHC-KNXHFOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 695.84, ALogP 5.82, HBA 7, HBD 4, PSA 136.84, QED 0.07
Compound (SMILES): COCCN(C(=O)Cc1ccc(Cl)cc1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: RMMUDGAIHYRSFJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461, ALogP 3.99, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): COCCN(C(=O)Cc1ccccc1Br)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: WWMHDPBRIAEOOK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human cloned delta opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.45, ALogP 4.1, HBA 5, HBD 0, PSA 51.24, QED 0.51
Compound (SMILES): C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N
InChIKey: VTMVHDZWSFQSQP-VBNZEHGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 245.37, ALogP 3.11, HBA 2, HBD 2, PSA 46.25, QED 0.74
Compound (SMILES): Oc1ccc(/C=N/C2CCCCC2)c(O)c1
InChIKey: UGMBMYJAUTUEJB-NTEUORMPSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Binding affinity to Escherichia coli K12 KAS 3 expressed in Escherichia coli BL21 by fluorescence quenching analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 219.28, ALogP 2.85, HBA 3, HBD 2, PSA 52.82, QED 0.75
Compound (SMILES): COc1ccc(F)cc1[C@@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-MFKMUULPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 48870 nM (pChEMBL 4.309999942779541)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-VXGBXAGGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 24120 nM (pChEMBL 4.619999885559082)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-NWDGAFQWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 9085 nM (pChEMBL 5.039999961853027)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-CHWSQXEVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 1782 nM (pChEMBL 5.75)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-OLZOCXBDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-QWHCGFSZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 5993 nM (pChEMBL 5.21999979019165)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-CHWSQXEVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-UONOGXRCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CNC3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: IMGVBNUGILZVLF-GFDAQUBOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 0.84, HBA 6, HBD 2, PSA 94.27, QED 0.73
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-UONOGXRCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 8541 nM (pChEMBL 5.070000171661377)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 20180 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC[C@H]1CC[C@H](CN)O1
InChIKey: XPMTXFPUXPYNCB-LSDHHAIUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): COc1ccc(F)cc1CCCCC1CCC(CCN)O1
InChIKey: KJRMGZKFHBXRRA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 4064 nM (pChEMBL 5.389999866485596)
Descriptors: MW 295.4, ALogP 3.44, HBA 3, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCC[C@H]1B(O)O
InChIKey: PDSFQJYJMMJUTN-IXUJDMMCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 306.21
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-QXMJGDHLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): O=c1c2ccccc2n(CC(O)CN2CCCCC2)c2ccccc12
InChIKey: MWGWSCYABKNBMU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.44, ALogP 3, HBA 4, HBD 1, PSA 45.47, QED 0.75
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](Br)C4=O
InChIKey: OENGJHUJOCOEKU-ZWFNYGPUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) by DAS-ELISA
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.41, ALogP 5.3, HBA 3, HBD 0, PSA 43.37, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-INDMIFKZSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): COc1ccc(CCC2CCC(CCN)O2)c2ccccc12
InChIKey: ZUIXQIJYPVGBQL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.68, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc2ccccc2c1CCC1CCC(CCN)O1
InChIKey: DSDLGRNFGNGRFT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.68, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5c(Oc6cc(O)cc(O)c6)c(O)cc(O)c5c4c2O3)c1
InChIKey: SLWPBUMYPRVYIJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME as substrate after 60 mins by FRET assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 602.46, ALogP 6.42, HBA 14, HBD 9, PSA 232.13, QED 0.11
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CCC1
InChIKey: ZTUKRFQGSSQYMK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3033 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.44, ALogP 3.68, HBA 6, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccs1
InChIKey: SNIUMEAFFOTCJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.48, ALogP 4.25, HBA 7, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(O)cc4O)cc2O3)c1
InChIKey: JLEVVQRBEATTCM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 496.38, ALogP 4.81, HBA 12, HBD 8, PSA 198.76, QED 0.17
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccco1
InChIKey: VXGZBOSUACBNQN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3047 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.41, ALogP 3.78, HBA 7, HBD 1, PSA 98.73, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccoc1
InChIKey: OAYBQPUDGNXPCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1637 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.41, ALogP 3.78, HBA 7, HBD 1, PSA 98.73, QED 0.49
Compound (SMILES): CC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIKey: ZSTCZWJCLIRCOJ-DGCLKSJQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as relaxation of carbachol-induced tissue contraction
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
InChIKey: YJQZYXCXBBCEAQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as relaxation of carbachol-induced tissue contraction
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 301.39, ALogP 2.74, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): O=C(O)/C=C/c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: HVUVBNCTBKJHHZ-ZZXKWVIFSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 314.25, ALogP 2.11, HBA 6, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: DJKGDNKYTKCJKD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 388.84, ALogP 3.23, HBA 2, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: ABKDQIYZBHXIDA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 649.91, ALogP 7.13, HBA 4, HBD 3, PSA 86.99, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)c(F)c1
InChIKey: UZURVUGOBZNVIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.4, ALogP 3.85, HBA 5, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nscc1NCc1ccncc1
InChIKey: KMQBYEYISLSNDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.42, ALogP 2.81, HBA 7, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccc(F)c(F)c1
InChIKey: UBHMADNCGMKZSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.37, ALogP 5.3, HBA 4, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCCc1ccc2c(c1)OCO2
InChIKey: AXLWRBCJXLSOFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.43, ALogP 4.8, HBA 6, HBD 2, PSA 72.48, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCCc1ccc2c(c1)OCO2
InChIKey: XVWCYFYPAYBUQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.33, ALogP 4.54, HBA 6, HBD 2, PSA 72.48, QED 0.58
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: XPASHGDCAWWZDI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 551.56, ALogP 6.22, HBA 4, HBD 1, PSA 38.82, QED 0.36
Compound (SMILES): O=C1N(CCNC2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: SBLIYIIALWZVLS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 577.6, ALogP 6.76, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): O=C1N(CCNC2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: PZRQTLDSILZECV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 591.63, ALogP 7.15, HBA 4, HBD 1, PSA 38.82, QED 0.3
Compound (SMILES): CN(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: KTAGYIIOIMNXTN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 537.54, ALogP 5.79, HBA 4, HBD 0, PSA 30.03, QED 0.38
Compound (SMILES): c1cnc(N2CCN(Cc3c[nH]c4ncccc34)CC2)nc1
InChIKey: AWKDBQYMZZKKJX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 294.36, ALogP 1.68, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: APPYUCGQEHIXTF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 4.01, HBA 3, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccccc12
InChIKey: GFPMJRSSACBKGL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.44, ALogP 3.17, HBA 3, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: FBGLPECKCFZJFU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 522.73, ALogP 6.56, HBA 3, HBD 0, PSA 32.78, QED 0.28
Compound (SMILES): CC1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: OUNRAWGIKYOXGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 217.28, ALogP 1.59, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccnc2ccccc12
InChIKey: HWVAQWDOCDRGQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.34, ALogP 5.32, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C1N(CCNC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: PHEIVMXYEVVNHK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 549.55, ALogP 5.98, HBA 4, HBD 1, PSA 38.82, QED 0.38
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCc1c[nH]c2ccccc12
InChIKey: NXGXYFWRVCUKFN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 277.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 380.92, ALogP 4.88, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): Clc1ccc(N2CCCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OLRDLGNPSAUGKS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 340.86, ALogP 3.93, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): O=C(CN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: QYKWQRAFIZLFAO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.86, ALogP 4.18, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1ccc(F)cc1
InChIKey: UTSVFENYHGEOSM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 345.85, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1c[nH]c2ncccc12
InChIKey: CASUKCWJIMZQFD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 7873 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.88, ALogP 4.23, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Clc1ccc(N2CCC3CCC(C2)N3Cc2c[nH]c3ncccc23)cc1
InChIKey: UPZQTOBGZYRXMC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 583.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.9, ALogP 4.46, HBA 3, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): O=C(CCCN1CC2CC1N(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: ZBMQPMVISGXIDJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.87, ALogP 4.61, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Clc1ccc(N2CC3CC2CN3Cc2c[nH]c3ncccc23)cc1
InChIKey: YOODWDNGWLMMGG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.84, ALogP 3.68, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O
InChIKey: WRBGCYVAJRRQKP-STDAJNJZSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of TPA-induced AP-1 activity expressed in human HEK293T cells treated 1 hr before TPA challenge measured after 18 hrs by FRET based beta-lactamase reporter assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.54, ALogP -0.15, HBA 10, HBD 4, PSA 159.82, QED 0.39
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: DFBYKWKCUIKCPG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.71, ALogP 6.63, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: TZZKWSLLNPOOCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.72, ALogP 6.99, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): CN(CCCC12CCC(c3ccccc31)c1ccccc12)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: AQQFXOLTZFTABW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 508.75, ALogP 7.38, HBA 3, HBD 0, PSA 15.71, QED 0.25
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccnc2ccccc12
InChIKey: BWOICBFNIQMBIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.44, ALogP 5.57, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1cnoc1
InChIKey: GHLUIYDWZFXEEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.24, ALogP 3.76, HBA 6, HBD 2, PSA 80.05, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccc2ccccc2n1
InChIKey: HDMVKFBSOGSVEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of receptor phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.34, ALogP 5.32, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): CC(C)N(CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O)C(C)C
InChIKey: DWDYTNBJCKOHTA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.64, ALogP 7.34, HBA 4, HBD 0, PSA 30.03, QED 0.26
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: QWBJTXQXVHSIER-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 565.59, ALogP 6.61, HBA 4, HBD 1, PSA 38.82, QED 0.28
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: IRBLDGMIGSNXLP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 565.59, ALogP 6.47, HBA 4, HBD 1, PSA 38.82, QED 0.3
Compound (SMILES): O=C1N(CCNCC2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: AQGQQVZAISJFLE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 605.65, ALogP 7.39, HBA 4, HBD 1, PSA 38.82, QED 0.26
Compound (SMILES): O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: NJDAIEKCJUPYPX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 563.57, ALogP 6.32, HBA 4, HBD 0, PSA 30.03, QED 0.34
Compound (SMILES): CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: UCQNMJXTWOYVNH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 536.19, ALogP 7.72, HBA 5, HBD 0, PSA 18.95, QED 0.23
Compound (SMILES): CN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: DSRXHDAICZGTCK-ORBVJSQLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 533.18, ALogP 8.01, HBA 4, HBD 0, PSA 15.71, QED 0.19
Compound (SMILES): O=C1N(CCCN2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: ZQXJEKRACRYDRN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 577.6, ALogP 6.71, HBA 4, HBD 0, PSA 30.03, QED 0.3
Compound (SMILES): O=C1N(CCN2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: AWCUCKNTBFFHCS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 577.6, ALogP 6.71, HBA 4, HBD 0, PSA 30.03, QED 0.31
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: FACAOOJHBRIGQV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.41, ALogP 3.85, HBA 4, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CN(CCC(=O)O)C4=O)cccc21
InChIKey: FZSPARDKXKVYGG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.38, ALogP 2.38, HBA 6, HBD 2, PSA 110.68, QED 0.72
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCN(CCC(=O)O)C4=O)cccc21
InChIKey: VREIRRHIFCOWDQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 2.42, HBA 6, HBD 2, PSA 110.68, QED 0.7
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCCN(CCC(=O)O)C4=O)cccc21
InChIKey: AGJHDEIJXGZDRQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 2.81, HBA 6, HBD 2, PSA 110.68, QED 0.69
Compound (SMILES): O=C(O)CCN1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: ICQZVEJBMQHJOC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.44, ALogP 3.12, HBA 6, HBD 2, PSA 96.69, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
InChIKey: CILDROBPHGWMGB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 544.14, ALogP 6.55, HBA 6, HBD 1, PSA 43.34, QED 0.34
Compound (SMILES): O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OXJGPZFAZUEPIX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 682.85, ALogP 7.43, HBA 8, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): C[C@H]1C2Cc3cc4nc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: UOWGKJIQQSGDIA-NNZWLKQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: DGJZJCIAWLMRBY-ZHZULCJRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: YPOXRWBHPLIZDK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.44, ALogP 4.24, HBA 4, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: YNNJYRPLVQZFTC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.46, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): O=C1N(CCNCC2CC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: HFUHBOZRXJGZGY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.48, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.55
Compound (SMILES): O=C1N(CCNC2CCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: MDYPWJYGLCDMIE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human KOP expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487.48, ALogP 4.78, HBA 4, HBD 1, PSA 38.82, QED 0.61
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: MLCFOKYQRPBDTP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 526.55, ALogP 4.59, HBA 8, HBD 2, PSA 115.15, QED 0.38
Compound (SMILES): O=C(O)CC(c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: IZJKOCVIGXNCTL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 483.53, ALogP 4.25, HBA 7, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): Cc1nc2cc3c(cc2[nH]1)[C@@]1(C)CCN(CC2CC2)C(C3)[C@@H]1C
InChIKey: PVOGJENIZFDIAO-BFKPJKFSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 309.46, ALogP 3.81, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): C[C@H]1C2Cc3cc4nc(O)[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OLUCJWVQCYRBTG-LFVLMCKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 311.43, ALogP 3.2, HBA 3, HBD 2, PSA 52.15, QED 0.9
Compound (SMILES): C[C@H]1C2Cc3cc4nn[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VKWYVNKUABAQRG-ABRORHJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 296.42, ALogP 2.89, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): C[C@H]1C2Cc3ccc4[nH]cnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: LDRBAEPMWJIAHQ-RIIOYKDLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): Cc1nc2c3c(ccc2[nH]1)CC1[C@H](C)[C@]3(C)CCN1CC1CC1
InChIKey: WNNMSXHAHUUIPN-HQWCKNPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 309.46, ALogP 3.81, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): C[C@H]1C2Cc3ccc4[nH]nnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: CZRWDWGQXCPHDZ-DQMVDXCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 296.42, ALogP 2.89, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: OIANGKGOYKDGQV-AWEZNQCLSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 366.85, ALogP 4.86, HBA 4, HBD 2, PSA 66.91, QED 0.68