lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(Cl)cc1F
InChIKey: DBLIIRKVGZJREP-SECBINFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.77, ALogP 2.53, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1Cl
InChIKey: UAQRDYHQSMSOAX-SECBINFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.77, ALogP 2.53, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2)C1)Cc1cc(F)ccc1F
InChIKey: PUTRGMSPWZNXAA-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.04, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2F)C1)Cc1cc(F)ccc1F
InChIKey: CPKSIOFLZDEMJS-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 58000 nM (pChEMBL 4.236999988555908)
Descriptors: MW 433.41, ALogP 2.8, HBA 5, HBD 1, PSA 77.04, QED 0.63
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccncc2)C1)Cc1cc(F)ccc1F
InChIKey: RFTUWARMIKWZIX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 1.92, HBA 6, HBD 1, PSA 89.93, QED 0.71
Compound (SMILES): CCOC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: DHWNCDYJQCLUTQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 78000 nM (pChEMBL 4.107999801635742)
Descriptors: MW 393.39, ALogP 1.04, HBA 7, HBD 1, PSA 103.34, QED 0.74
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(CO)nnc2C1)Cc1cc(F)ccc1F
InChIKey: DKPNWNPSOAFPRP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.36, ALogP 0.35, HBA 6, HBD 2, PSA 97.27, QED 0.81
Compound (SMILES): CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIKey: AUFLMFMLRHNXSG-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.38, ALogP 1.56, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C2CC2)C1)Cc1cc(F)c(F)cc1F
InChIKey: KSKQIDQKKQFJQO-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.39, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: NBSCPMDKIXMVIA-SECBINFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.33, ALogP 1.94, HBA 5, HBD 1, PSA 77.04, QED 0.63
Compound (SMILES): CCOC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIKey: WJPONMSVJMVDFW-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 411.38, ALogP 1.17, HBA 7, HBD 1, PSA 103.34, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)c1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIKey: BCCRFONTJXIFPI-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.45, ALogP 1.53, HBA 6, HBD 2, PSA 106.14, QED 0.69
Compound (SMILES): O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: KSHJXDWYTZJUEI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.45, ALogP 2.7, HBA 7, HBD 1, PSA 77.87, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: XIWVPWJKWCOGFG-QXUSSCGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: Kd = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 719.88, ALogP 4.73, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChIKey: WIBJTEFCRARSQT-ZDCRTTOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 627.79, ALogP 2.94, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)NCc1ccccc1
InChIKey: TYWXYNQDKVVPHM-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: LUOIVKZEIDFCGZ-FSEITFBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 705.86, ALogP 5.05, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIKey: FXKBVHZYGDBEDB-CPCREDONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: Kd = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 613.76, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)Nc1ccccc1
InChIKey: CPUXPXGRKXPITB-DTXPUJKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: Kd = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 571.72, ALogP 3.08, HBA 6, HBD 5, PSA 150.78, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ULBJIWJGABTABW-WOFUPGFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1nc2ccccc2[nH]1
InChIKey: MDXGSFQPRAXXFR-MHDHXZMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 610.76, ALogP 3.87, HBA 6, HBD 5, PSA 153.44, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)c1nc2ccccc2[nH]1
InChIKey: YQQMQROTEMPVHU-VWYPKUQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: Kd = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 568.72, ALogP 3.7, HBA 6, HBD 5, PSA 150.36, QED 0.18
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc2c(c1)OCO2
InChIKey: YMOJHAPRGAZUPL-VGOFMYFVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: DFSUQHIGGXWNAK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(C(F)(F)F)cnc3C2)CCC1c1cc(F)c(F)cc1F
InChIKey: UDBVPPQTFNUKHK-HOVBKMTKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.39, ALogP 3.8, HBA 4, HBD 1, PSA 47.08, QED 0.6
Compound (SMILES): N[C@H]1C[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F
InChIKey: CNKRZILQBKJWDS-SXWOTNNOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.37, ALogP 3.19, HBA 5, HBD 1, PSA 59.97, QED 0.6
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Br)c2)cc1
InChIKey: DYTMZTWHJZNJMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.21, ALogP 4.08, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccccc2)cc1
InChIKey: VKBHMJRMZCSLNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 255.32, ALogP 3.32, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: UTRCULYIVJDGNL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C=O)cc1
InChIKey: RUDNBTRMIBMJNB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA by Lineweaver-Burke plot analysis
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 380.4, ALogP 2.26, HBA 5, HBD 2, PSA 97.49, QED 0.46
Compound (SMILES): C[C@@]1(CO)C=Cc2cc(O)ccc2O1
InChIKey: LTKJWSBGTNWRNP-NSHDSACASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 192.21, ALogP 1.55, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=CC(=O)c1ccccc1
InChIKey: OJUGVDODNPJEEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 134.13, ALogP 1.07, HBA 2, HBD 0, PSA 34.14, QED 0.34
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc3ncccc3c2)S1
InChIKey: GWSGFSPSQGXVFI-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 255.3, ALogP 2.16, HBA 4, HBD 1, PSA 68.34, QED 0.79
Compound (SMILES): CN(C)C1(CNCCc2ccccc2)COc2ccccc2OC1
InChIKey: VHCDKYWUNQXVAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.44, ALogP 2.59, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): Cc1ccc(CCNCC2(N(C)C)COc3ccccc3OC2)cc1
InChIKey: PLQQFQYHSIBALT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.47, ALogP 2.9, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): CN(C)C1(CNCCc2ccc(Cl)cc2)COc2ccccc2OC1
InChIKey: SJUDKHLUHJDELT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.88, ALogP 3.24, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): CC(C)c1ccc(CCNCC2(N(C)C)COc3ccccc3OC2)cc1
InChIKey: LAYPCPWQLOVMFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 368.52, ALogP 3.71, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): CN(C)C1(CNCCc2c(Cl)cccc2Cl)COc2ccccc2OC1
InChIKey: NTVCTXKXWYXMHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 395.33, ALogP 3.9, HBA 4, HBD 1, PSA 33.73, QED 0.75
Compound (SMILES): CN(C)C1(CNCCc2ccccc2F)COc2ccccc2OC1
InChIKey: QJZTYRBARUHAQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.43, ALogP 2.73, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CN(C)C1(CNCC2CCCCC2)COc2ccccc2OC1
InChIKey: FWARLZJUQIRKFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 318.46, ALogP 2.93, HBA 4, HBD 1, PSA 33.73, QED 0.9
Compound (SMILES): CN(C)C1(CNCCC2CCCC2)COc2ccccc2OC1
InChIKey: YRAPYXYTEMMURR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 318.46, ALogP 2.93, HBA 4, HBD 1, PSA 33.73, QED 0.82
Compound (SMILES): CN(C)C1(CNCCC2CCCCC2)COc2ccccc2OC1
InChIKey: XRWFEGDYDKMREJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 332.49, ALogP 3.32, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): CN(C)C1(CNCCC2CCCCCC2)COc2ccccc2OC1
InChIKey: YKESQPGCPVQXIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 346.52, ALogP 3.71, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CN(C)C1(CNCCC23CC4CC(CC(C4)C2)C3)COc2ccccc2OC1
InChIKey: CWHBWBZGFMIKAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 384.56, ALogP 3.95, HBA 4, HBD 1, PSA 33.73, QED 0.75
Compound (SMILES): CN(C)C1(CNCCC2CCOCC2)COc2ccccc2OC1
InChIKey: OQSIDBCKNRLVHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.46, ALogP 2.16, HBA 5, HBD 1, PSA 42.96, QED 0.81
Compound (SMILES): CN(C)C1(CNCC=C2CCOCC2)COc2ccccc2OC1
InChIKey: TUWSHNPHYLLLCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.44, ALogP 2.08, HBA 5, HBD 1, PSA 42.96, QED 0.66
Compound (SMILES): CN(C)C1(CNCCC2CCSCC2)COc2ccccc2OC1
InChIKey: MMHVHROUFYSFCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 350.53, ALogP 2.88, HBA 5, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): CN(C)C1(CNCCC2=CCSCC2)COc2ccccc2OC1
InChIKey: YTSWRFHHGNPXRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 348.51, ALogP 2.8, HBA 5, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CN(C)C1(CNCCC2CCC(O)CC2)COc2ccccc2OC1
InChIKey: ONSBLCCSCRKRKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 348.49, ALogP 2.29, HBA 5, HBD 2, PSA 53.96, QED 0.77
Compound (SMILES): CN(C)C1(CNCCC2CCC(CO)CC2)COc2ccccc2OC1
InChIKey: VODYLGKYBHYDON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 362.51, ALogP 2.54, HBA 5, HBD 2, PSA 53.96, QED 0.73
Compound (SMILES): CN(C)C1(CNCCC2CCOCC2)COc2ccc(F)cc2OC1
InChIKey: BOXRBFJLKOMZNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 352.45, ALogP 2.3, HBA 5, HBD 1, PSA 42.96, QED 0.8
Compound (SMILES): CN(C)C1(CNCCC2CCOCC2)COc2cc(Cl)c(Cl)cc2OC1
InChIKey: RXLCWZMWTUZMFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 403.35, ALogP 3.47, HBA 5, HBD 1, PSA 42.96, QED 0.74
Compound (SMILES): O=C1N=C(N[C@@H](CO)Cc2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: KKCUZFMLJMQYMJ-RXWSAZGZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Antiproliferative activity against human MDA435 cells
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 389.48, ALogP 3.4, HBA 5, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: FITGAYHGSUWBQP-VBNMPBEYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 371.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): O=C(CCCCCC(Cc1ccccc1)C(=O)NO)Nc1ccccc1
InChIKey: DPPQTBNAWODKHL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLaS3 cells preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 45 mins by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccsc1
InChIKey: CEGTZPFCUQUJQF-PUHATCMVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human A549 cells assessed as repression of human IL6
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.51, ALogP 5.55, HBA 4, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC1Cc2ccccc2CN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
InChIKey: BXHDPGPLCWBTJR-OLTOIJSYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human MC3R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1064.26
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: PVCJCCYBNKILDR-FUHNRYBUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human MC3R expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1004.21
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1csc2ccccc12
InChIKey: FJQOIKVDJJOXNL-RCXJIHSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.55, ALogP 6.32, HBA 4, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: SHVFCFMJFUMOGL-FUHNRYBUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human MC3R expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1038.65
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: QUNJOVXJJGQTDV-JREFWSLKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human MC3R expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1054.27
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZPANOUCVWZTSLE-VIONFHLBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effect on human MC1R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1032.22
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: XQQWCGJGUHJSLR-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.72, ALogP 7, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChIKey: DJGRPCMFVIBSFC-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 538.78, ALogP 7.79, HBA 4, HBD 0, PSA 24.94, QED 0.22
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIKey: SUUSHNJKHBMTFM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 542.72, ALogP 5.48, HBA 6, HBD 0, PSA 43.4, QED 0.28
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1cccc2ccccc12
InChIKey: FWLWRHKXDGEBTC-PKXQUSJVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse glutamine synthetase activity
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.52, ALogP 6.25, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cccc2ccccc12
InChIKey: FWLWRHKXDGEBTC-KZQOYIJHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 424.52, ALogP 6.25, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1coc2ccccc12
InChIKey: YJEUJRJKVSDUPL-RZFJZAQRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.48, ALogP 5.85, HBA 4, HBD 1, PSA 51.19, QED 0.46
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1coc2ccccc12
InChIKey: YJEUJRJKVSDUPL-RCXJIHSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.48, ALogP 5.85, HBA 4, HBD 1, PSA 51.19, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CCC1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-QOBPCVTDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-DWXRJYCRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-WXTAPIANSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@H]1CN(c2ccc3cc(F)ccc3c2)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: RRWISUYOSRHAFZ-QYBDOPJKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc3cc(F)ccc3c2)CC1
InChIKey: LSKWSFUPQIOHOG-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 3.9, HBA 4, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: WNCRJQLQHVFPBO-PPHZAIPVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.57, ALogP 4.02, HBA 5, HBD 1, PSA 82.59, QED 0.63
Compound (SMILES): N#Cc1ccc2c(N3CCN(CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)cccc2c1
InChIKey: IRSJJJFRMIQSOE-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 82.59, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O
InChIKey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.2, ALogP 4.05, HBA 3, HBD 2, PSA 76.88, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in Melan-a cells
Measurement: IC50 = 30260 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.25, ALogP -1.43, HBA 7, HBD 5, PSA 119.61, QED 0.46
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: BXGCCZDRUAOMRC-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 457.64, ALogP 3.89, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: BXGCCZDRUAOMRC-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 457.64, ALogP 3.89, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3C#N)CC2)CC1
InChIKey: PAUUPYPPPJQSIG-ZRZAMGCNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 482.65, ALogP 3.76, HBA 6, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3C#N)CC2)CC1
InChIKey: PAUUPYPPPJQSIG-YHBQERECSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 482.65, ALogP 3.76, HBA 6, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3F)CC2)CC1
InChIKey: MMNXGMKPQQFESW-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3F)CC2)CC1
InChIKey: MMNXGMKPQQFESW-MEMLXQNLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: HEEKUWDLPPDKMK-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 502.64, ALogP 3.79, HBA 7, HBD 1, PSA 105.02, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: HEEKUWDLPPDKMK-MEMLXQNLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 502.64, ALogP 3.79, HBA 7, HBD 1, PSA 105.02, QED 0.43
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4ccc5ncccc5c4C3)c2c1
InChIKey: SUYYHJRBIBNGLJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: IMBDRGLQGCAYLF-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: IMBDRGLQGCAYLF-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3ncccc3c2C1
InChIKey: IAOGMLSADOILPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.53, ALogP 5.5, HBA 3, HBD 1, PSA 41.15, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ZDNRYSVLOMAJEZ-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 525.64, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ZDNRYSVLOMAJEZ-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 525.64, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: VZKPTHAFKKTYRC-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: VZKPTHAFKKTYRC-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: UHPXZGGJCMUMGZ-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 535.73, ALogP 3.29, HBA 7, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: UHPXZGGJCMUMGZ-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.73, ALogP 3.29, HBA 7, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: STAISUAHBRKLLH-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 541.64, ALogP 4.78, HBA 6, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: STAISUAHBRKLLH-MEMLXQNLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 541.64, ALogP 4.78, HBA 6, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: YJXYZPLPRPNAPZ-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: YJXYZPLPRPNAPZ-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIKey: AOESATFDEMWHLJ-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4c(ccc5ncccc45)C3)c2c1
InChIKey: QAFKQHROGWDLNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIKey: AOESATFDEMWHLJ-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: CHYHMJYTWVQCFW-ZRZAMGCNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.69, ALogP 4.2, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: CHYHMJYTWVQCFW-YHBQERECSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 501.69, ALogP 4.2, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: SHLHJQDYUNFBDK-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.66, ALogP 4.03, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: SHLHJQDYUNFBDK-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 505.66, ALogP 4.03, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: XRCQNHQVZIQOBE-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522.11, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: XRCQNHQVZIQOBE-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.11, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MDOKTLACQIDXQG-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 566.56, ALogP 4.66, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MDOKTLACQIDXQG-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 566.56, ALogP 4.66, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: VXZHIQQSDIJVSS-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 555.66, ALogP 4.91, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: VXZHIQQSDIJVSS-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 555.66, ALogP 4.91, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: FFXLCCZAXLBJFW-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 532.66, ALogP 3.8, HBA 8, HBD 1, PSA 114.25, QED 0.38
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: FFXLCCZAXLBJFW-MEMLXQNLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.66, ALogP 3.8, HBA 8, HBD 1, PSA 114.25, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIKey: PNMMHGYXIWNCEE-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.11, ALogP 4.85, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIKey: PNMMHGYXIWNCEE-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic Alpha-1D receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.11, ALogP 4.85, HBA 5, HBD 1, PSA 61.88, QED 0.58