jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparasitic activity against Toxoplasma gondii RH infected in BALB/c mouse assessed as decrease in number of bradyzoite gene copies in brain at 50 mg/kg, po administered every 24 hrs for 5 days starting from 24 hrs post infection by real-time qPCR analysis
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: Cc1nc[nH]c1C(=O)NNC(=S)Nc1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL5273204
- Molecular weight: 401.23
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 81.84
- LogP: 1.95
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.35

## 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: Cc1nc[nH]c1C(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5275477
- Molecular weight: 320.33
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.98
- LogP: 1.26
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in DAF2 monitored NO production in BAEC at 10 mM after 30 mins
- Assay organism: Bos taurus
- Assay cell type: BAEC
- Target name: AEC
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: NC(N)=NCCC[C@H](N)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL210130
- Molecule type: Small molecule
- Molecular weight: 336.34
- Heavy atoms: 23
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 206.87
- LogP: -4.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.1

## 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: N=C(N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1485
- Preferred name: ARGININE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 174.2
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 125.22
- LogP: -1.34
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)cc2c3c(c(NS(=O)(=O)c4ccccc4)ccc31)C(=O)c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL1767076
- Molecule type: Small molecule
- Molecular weight: 416.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.24
- LogP: 3.55
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.49

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1c2c3c(c(O)ccc3[nH]c1=O)C(=O)c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL1767074
- Molecule type: Small molecule
- Molecular weight: 305.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.23
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against activated protein C (APC)
- Target name: Vitamin K-dependent protein C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL93854
- Molecule type: Small molecule
- Molecular weight: 468.54
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 145.81
- LogP: 1.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1970; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL328893
- Molecule type: Small molecule
- Molecular weight: 479.97
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 149.47
- LogP: 2.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(-c2ccccc2)nc2cc3c(cc12)OCO3
- Properties:
- ChEMBL ID: CHEMBL418350
- Molecule type: Small molecule
- Molecular weight: 265.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.58
- LogP: 3.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## 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 GI50; value 6561.45; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1cc(CCc2cccnc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL69684
- Molecule type: Small molecule
- Molecular weight: 273.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.58
- LogP: 2.89
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
- Assay cell type: T47D
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)n1c(=S)[nH]c2ccc(-c3cc(F)cc(C#N)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL429996
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 44.51
- LogP: 5.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 269.8; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL239957
- Molecule type: Small molecule
- Molecular weight: 322.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.44
- LogP: 4.69
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG potassium channel expressed in CHO cells by manual patch clamp method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL175691
- Preferred name: RILPIVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 366.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.42
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
- Properties:
- ChEMBL ID: CHEMBL1729
- Preferred name: CISAPRIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 465.95
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.05
- LogP: 3.36
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Trypanocidal activity against bloodstream stage of Trypanosoma brucei brucei infected in acute BALB/c mouse assessed as extension of animal survival at 50 mg/kg, ip bid administered for 5 days initiated 24 hrs post infection
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: CCc1ccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3263165
- Molecule type: Small molecule
- Molecular weight: 331.18
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 2.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.59

## 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: O=C(c1ccc(O)cc1)c1ccn(-c2ccc3c(c2)B(O)OC3)c1
- Properties:
- ChEMBL ID: CHEMBL3263171
- Molecule type: Small molecule
- Molecular weight: 319.13
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.69
- LogP: 1.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to ERalpha co-activator binding domain by TR-FRET assay
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ccc(-c2ccc(OCC(=O)O)c(C(C)(C)C)c2)cc1C(C)(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL2165353
- Molecule type: Small molecule
- Molecular weight: 464.05
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 5.77
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## 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: CN(C)CCOc1ccc(-c2ccc(OCC(=O)O)c(Cc3ccccc3)c2)cc1Cc1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL2165354
- Molecule type: Small molecule
- Molecular weight: 532.08
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 6.36
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Halo-tagged VHL/HiBiT-tagged BCL-XL (unknown origin) expressed in HEK293T cells assessed as ternary complex formation at up to 100000 nM measured after 6 hrs by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: von Hippel-Lindau disease tumor suppressor/Bcl-2-like protein 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5077514
- Molecule type: Unknown
- Molecular weight: 1600.47
- Heavy atoms: 109
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 269.09
- LogP: 12.85
- Rotatable bonds: 33
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4)ccc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5087367
- Molecule type: Unknown
- Molecular weight: 1542.39
- Heavy atoms: 105
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 251.07
- LogP: 12.4
- Rotatable bonds: 28
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of androgen receptor degradation in human LNCaP cells assessed as decrease in AR protein level by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(Cc5ccc(NC6CN(CCCF)C6)cc5)CC4)nn3)CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5559204
- Molecular weight: 660.24
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.41
- LogP: 6.04
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## 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: N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc(NC7CN(CCCF)C7)cc6)CC5)CC4)nn3)CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5557418
- Molecular weight: 744.36
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 112.89
- LogP: 5.62
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human WM3211 cells assessed as mitochondrial fragmentation upto 4 ug/ml by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: WM3211
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)C(CC)[n+]3ccc(N(C)C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(CC)[n+]6ccc(N(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL1215787
- Molecule type: Small molecule
- Molecular weight: 985.04
- Heavy atoms: 62
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.84
- LogP: 4.12
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.18

## 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: C=C(C)[C@@H]1CC[C@]2(COC(=O)C[n+]3ccc(N(C)C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[n+]6ccc(N(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1215790
- Molecule type: Small molecule
- Molecular weight: 840.03
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.84
- LogP: 2.21
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Trace amine-associated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOc1cc(C(=O)Nc2ccc([C@H]3CNCCO3)c(F)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL3673030
- Molecule type: Small molecule
- Molecular weight: 345.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.4; units nM; pChEMBL 8.47; comment 300710

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3672993
- Molecule type: Small molecule
- Molecular weight: 401.78
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.17
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at P2X1 (unknown origin) upto 10 uM by FLIPR assay
- Assay organism: Homo sapiens
- Target name: P2X purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
- Properties:
- ChEMBL ID: CHEMBL3914857
- Preferred name: ZANVIPIXANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 425.32
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.69
- LogP: 2.34
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## 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: C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F
- Properties:
- ChEMBL ID: CHEMBL3919664
- Molecule type: Small molecule
- Molecular weight: 424.33
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.8
- LogP: 2.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at human CDK12/CycK in human Bel-7402 cells assessed as degradation of CDK12 at 3 uM measured after 24 hrs by Western blotting assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: CDK12/Cyclin K
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1cnc2c(NCc3nc4cc(F)c(NCCCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4[nH]3)nc(N3CCOCC3)nc21
- Properties:
- ChEMBL ID: CHEMBL5082914
- Molecule type: Unknown
- Molecular weight: 866.96
- Heavy atoms: 63
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 230.69
- LogP: 4.22
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.06

## 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)n1cnc2c(NCc3nc4cc(F)c(NCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4[nH]3)nc(N3CCOCC3)nc21
- Properties:
- ChEMBL ID: CHEMBL5089202
- Molecule type: Unknown
- Molecular weight: 838.9
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 230.69
- LogP: 3.44
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1