jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Rael cells assessed as inhibition of cell growth incubated for 4 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: Rael
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5209242
- Molecular weight: 519.43
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 119.97
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 201.8; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
- Properties:
- ChEMBL ID: CHEMBL4297623
- Preferred name: ELTANEXOR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 428.3
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.58
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to DNA-tagged recombinant BMX (unknown origin) measured after 1 hr by biotinylated-ligand affinity bead-based qPCR analysis
- Assay organism: Homo sapiens
- Target name: Cytoplasmic tyrosine-protein kinase BMX
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4072833
- Preferred name: EVOBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.37
- LogP: 4.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL4071161
- Preferred name: TIRABRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.49
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.27
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Dengue virus
- Target type: ORGANISM
- Target organism: Dengue virus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3578068
- Molecule type: Small molecule
- Molecular weight: 552.73
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.59
- LogP: 2.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](NC(=O)Nc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3578067
- Molecule type: Small molecule
- Molecular weight: 474.63
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.45
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for a time between 5-10 minutes and up to 4 hours. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).FGFR1, FGFR2, and FGFR4 are measured under equivalent conditions with the following changes in enzyme and ATP concentrations: FGFR1, 0.02 nM and 210 uM respectively, FGFR2, 0.01 nM and 100 uM, respectively, and FGFR4, 0.04 nM and 600 uM respectively. The enzymes were purchased from Millipore or Invitrogen.
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)ccc1CO
- Properties:
- ChEMBL ID: CHEMBL5956506
- Molecular weight: 521.52
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.99
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 115; units nM; pChEMBL 6.94; comment 699356
- type IC50; relation =; value 115; units nM; pChEMBL 6.94; comment 699504

## Query Molecule B
- Canonical SMILES: C=CC(=O)N(C)c1cccc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5842428
- Molecular weight: 505.52
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.97
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuritogenic activity in rat PC12 cells in serum free medium assessed as potentiation of NGF-induced neurite outgrowth at 25 uM after 24 hrs by light microscopy in presence of 20 ng/ml NGF
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H](CO)C1=C2[C@H]3CC=C(C=O)CC(=O)[C@]3(C)CC[C@@]2(CO)CC1
- Properties:
- ChEMBL ID: CHEMBL1802070
- Preferred name: SCABRONINE K
- Molecule type: Small molecule
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 2.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C1=C2[C@H]3C[C@@H](OC(=O)c4ccccc4)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@@]2(C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL1802163
- Preferred name: SARCODONIN M
- Molecule type: Small molecule
- Molecular weight: 558.67
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.13
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to syndecan 4 in mouse NIH/3T3 cells assessed as induction of cell proliferation at 25 to 50 ug/ml after 2 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: Syndecan-4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2063779
- Molecule type: Protein
- Molecular weight: 2416.83
- Heavy atoms: 169
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 36
- TPSA: 996.03
- LogP: -10.91
- Rotatable bonds: 77
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2063784
- Molecule type: Protein
- Molecular weight: 2459.86
- Heavy atoms: 172
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 37
- TPSA: 1057.93
- LogP: -12.69
- Rotatable bonds: 79
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human A2780 cells assessed as increase in subG1 phase at 10 uM after 48 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(NC(=O)Nc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4525193
- Molecule type: Unknown
- Molecular weight: 646.91
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.73
- LogP: 8.84
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4531265
- Molecule type: Unknown
- Molecular weight: 645.93
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 8.58
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi MHOM/Pe/2011/Arequipa(DTU V) epimastigote form assessed as disruption of D-lactate level at IC25 concentration incubated for 72 hrs by NMR spectrometric analysis
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C=C[C@@H]12)C(=O)C(C(C)C)=CC3=O
- Properties:
- ChEMBL ID: CHEMBL4746812
- Molecule type: Unknown
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(C=O)c([C@@]2(C)CCCC(C)(C)C2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4740139
- Molecule type: Unknown
- Molecular weight: 302.41
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(CNc2nc3ccccc3n3cnnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1485768
- Molecule type: Small molecule
- Molecular weight: 293.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 3.03
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1422; units nM; pChEMBL 5.85; comment Active

## Query Molecule B
- Canonical SMILES: O=C([O-])c1cc(-c2cccnc2)nc2ccc(Br)cc12.[K+]
- Properties:
- ChEMBL ID: CHEMBL1373811
- Molecule type: Small molecule
- Molecular weight: 367.24
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.91
- LogP: -0.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against human Alpha-1D adrenergic receptor expressed in rat-1 fibroblasts
- Target name: Alpha-1D adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2ccccc2NCC2=NCCN2)nc1
- Properties:
- ChEMBL ID: CHEMBL154298
- Molecule type: Small molecule
- Molecular weight: 252.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.31
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 117.49; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: c1ccc(-c2ccno2)c(NCC2=NCCN2)c1
- Properties:
- ChEMBL ID: CHEMBL155327
- Molecule type: Small molecule
- Molecular weight: 242.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.45
- LogP: 1.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/BRAF V600E mutant kinase domain (unknown origin) expressed in in human A375 cells assessed as induction of BRAF V600E mutant degradation at 1 to 1000 nM incubated for 16 hrs by immunoblotting
- Assay organism: Homo sapiens
- Target name: Protein cereblon/BRAF
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1F
- Properties:
- ChEMBL ID: CHEMBL4541406
- Molecule type: Unknown
- Molecular weight: 839.88
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 216.6
- LogP: 5.19
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
- Properties:
- ChEMBL ID: CHEMBL4443903
- Molecule type: Unknown
- Molecular weight: 1001.08
- Heavy atoms: 71
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 236.59
- LogP: 4.29
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Relaxant effect mediated by PDE5 inhibition in rabbit corpus cavernosum
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Corpus cavernosum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
- Properties:
- ChEMBL ID: CHEMBL192
- Preferred name: SILDENAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 474.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.42
- LogP: 1.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(-n4cnc(C(=O)NC)c4)c3cnc21
- Properties:
- ChEMBL ID: CHEMBL139998
- Molecule type: Small molecule
- Molecular weight: 491.94
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124.67
- LogP: 3.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay
- Assay organism: Homo sapiens
- Target name: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(Nc2ccnc3cc(-c4ccncc4)ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL582038
- Molecule type: Small molecule
- Molecular weight: 313.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 4.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 706; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccnc3)n2)c1)c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL579952
- Molecule type: Small molecule
- Molecular weight: 520.5
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.99
- LogP: 5.52
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Lymphocytic choriomeningitis virus
- Assay organism: Mammarenavirus choriomeningitidis
- Target name: Mammarenavirus choriomeningitidis
- Target type: ORGANISM
- Target organism: Mammarenavirus choriomeningitidis

## Reference Molecule A
- Canonical SMILES: O=C1c2c(O)c(=O)c(-c3noc(=O)[nH]3)cn2N(C2c3ccccc3CCc3ccccc32)CN1CC1CC1
- Properties:
- ChEMBL ID: CHEMBL5289371
- Molecular weight: 511.54
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.67
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 119; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: COC(=O)c1cn2c(c(O)c1=O)C(=O)N(CC1CC1)CN2C1c2ccccc2CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5281104
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.08
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.52