jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for retinoic acid receptor RAR gamma
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL326911
- Molecule type: Small molecule
- Molecular weight: 369.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 5.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 990; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL106527
- Molecule type: Small molecule
- Molecular weight: 387.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 5.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CCc2cccc(O)c2C1
- Properties:
- ChEMBL ID: CHEMBL56
- Preferred name: 8-OH-DPAT
- Molecule type: Small molecule
- Molecular weight: 247.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 388; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1N1CCN(CCCCCn2cnc3sc(C)c(C)c3c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3401493
- Molecule type: Small molecule
- Molecular weight: 454.64
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 50.6
- LogP: 4.47
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human TOV112D cells measured after 96 hrs by Celltiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: TOV112D
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1CC(c2ccsc2)c2snc(-c3ccc(Cl)cc3)c2N1
- Properties:
- ChEMBL ID: CHEMBL3964901
- Molecule type: Small molecule
- Molecular weight: 346.86
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.99
- LogP: 5
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1153.74; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nsc3c2NC(=O)CC3c2ccc3c(c2)OCCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL3924122
- Molecule type: Small molecule
- Molecular weight: 394.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.68
- LogP: 4.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro against murine L1210 leukemia.
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCNc1ccc2c3c(nn2Cc2ccccc2)-c2c(O)ccc(O)c2C(=O)c13.Cl
- Properties:
- ChEMBL ID: CHEMBL543510
- Molecule type: Small molecule
- Molecular weight: 464.95
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 90.62
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 860; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc3c4c(nn3CCNCCO)-c3c(O)ccc(O)c3C(=O)c24)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL543513
- Molecule type: Small molecule
- Molecular weight: 473.96
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 114.09
- LogP: 1.41
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CYP MUX (3A4) RI: Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening Platform from Caliper (now PerkinElmer) containing a Mitsubishi robotic plate handler, Liconic incubators, a Caliper Zephyr® liquid handling workstation equipped with temperature-controlled deck positions, a Biotek MultiFlo dispenser and an Agilent PlateLoc heat sealer. Assay plates were Corning Costar 384 well PP plates. High throughput mass spectrometric readout was performed on a RapidFire® 300 system coupled to an AB Sciex API 4000 triple quadrupole device. CYP isoform 3A4 was incubated in a separate reaction of 50 μL final volume. 25 μL of HLM (human liver microsomes, BD UltraPool 150, 0.25 mg/mL final concentration) and the respective substrate, testosterone (75 μM) for 3A4, in potassium phosphate buffer (100 mM, pH=7.4) were added to 250 nL of stamped compound solution (10 mM in DMSO). The reactions were started upon addition of 25 μL of a co-factor solution containing magnesium chloride (3.3 mM), glucose-6-phosphate (3.3 mM), glucose-6-phosphate dehydrogenase (1.4 units) and NADP (1 mM) in potassium phosphate buffer (100 mM, pH=7.4) and incubated on deck at 37° C. for 10 min. 8 μL of each reaction were transferred to the same readout plated filled with 48 μL of stop solution containing internal standards (concentration in final readout plate), 6-hydroxytestosterone-D7 (0.5 μM), 4′-hydroxydiclofenac-D4 (0.2 and dextrorphan-D3 (0.01 in acetonitrile with 0.5% formic acid. After heat sealing, plates were stored at −20° C. for at least 30 min, centrifuged and subjected directly to RapidFire/MS analysis.
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc([C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5cccc(C)c5C#N)cn4)[C@@H]2[C@@H](C)OC3=O)o1
- Properties:
- ChEMBL ID: CHEMBL5912181
- Molecular weight: 504.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.9
- LogP: 5.42
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16900; units nM; pChEMBL 4.77; comment 795522

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2ccc(/C=C/[C@@H]3[C@@H]4[C@@H](C)OC(=O)[C@]4(c4nnc(N)o4)CC(F)(F)[C@H]3C)nc2)c1C#N
- Properties:
- ChEMBL ID: CHEMBL6010429
- Molecular weight: 505.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 127.92
- LogP: 4.7
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antigiardial activity against Giardia intestinalis WB ATCC 30957 incubated for 72 hrs by hemocytometric counting method
- Assay organism: Giardia intestinalis
- Target name: Giardia intestinalis
- Target type: ORGANISM
- Target organism: Giardia intestinalis

## Reference Molecule A
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCN1CCN(c2ccnc3cc(Cl)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4795316
- Molecule type: Unknown
- Molecular weight: 400.87
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.33
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 970; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL4786380
- Molecule type: Unknown
- Molecular weight: 335.28
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 146.34
- LogP: 1.43
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sodium channel in guinea pig ventricular myocytes by whole cell patch clamp technique
- Assay organism: Cavia porcellus
- Assay cell type: Ventricular myocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(/C=N/NS(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2440387
- Molecule type: Small molecule
- Molecular weight: 511
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.79
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52600; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2440398
- Molecule type: Small molecule
- Molecular weight: 446.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.56
- LogP: 3.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR beta
- Assay organism: Mus musculus
- Assay cell type: CV-1
- Target name: Retinoic acid receptor RXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL89058
- Molecule type: Small molecule
- Molecular weight: 366.55
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL89331
- Molecule type: Small molecule
- Molecular weight: 352.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro ability to inhibit aggregation of ADP stimulated human platelets using PRP assay.
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC(=O)N1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL12931
- Molecule type: Small molecule
- Molecular weight: 415.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.29
- LogP: 1.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: O=C(O)CCCCCCC(=O)N1CCC2(CCN(c3ccncc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL275088
- Molecule type: Small molecule
- Molecular weight: 373.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.74
- LogP: 3.33
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 17.38; units nM; pChEMBL 7.76

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2cc(OCCCN3CCN(c4ncccn4)CC3)ccc12
- Properties:
- ChEMBL ID: CHEMBL265805
- Molecule type: Small molecule
- Molecular weight: 380.45
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 71.7
- LogP: 2.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: GA-10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5268484
- Molecular weight: 451.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.79
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
- Assay organism: Bacillus cereus
- Target name: Collagenase ColQ1
- Target type: SINGLE PROTEIN
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nc(P(=O)(O)O)c(P(=O)(O)O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL5186687
- Molecular weight: 478.12
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 169.94
- LogP: 1.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cccc(OCc2cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL5184903
- Molecular weight: 432.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 147.47
- LogP: 1.1
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse TRPC4beta expressed in HEK293 cells co-expressing MOR decrease in DAMGO-evoked intracellular calcium level by Fluo-8-AM dye-based fluorescence assay
- Assay organism: Mus musculus
- Target name: Short transient receptor potential channel 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nn2c(O)cc(C3CCN(C(=O)c4ccc(Br)nc4)CC3)nc2c1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4083411
- Molecule type: Small molecule
- Molecular weight: 510.37
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.62
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(F)cc4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4080748
- Molecule type: Small molecule
- Molecular weight: 382.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.73
- LogP: 3.67
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=S)N/N=C1\CN(CCCCN2CCN(C3CCCCC3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4285825
- Molecule type: Small molecule
- Molecular weight: 456.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 37.35
- LogP: 3.38
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1810; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCCCN1C/C(=N\NC(=S)N(C)C)c3ccccc31)CC2
- Properties:
- ChEMBL ID: CHEMBL4290541
- Molecule type: Small molecule
- Molecular weight: 481.67
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.57
- LogP: 3.5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Mycolicibacterium aurum
- Target type: ORGANISM
- Target organism: Mycolicibacterium aurum

## Reference Molecule A
- Canonical SMILES: O=C(OCc1ccccc1)[C@@H]1COC(c2ccccc2)=N1
- Properties:
- ChEMBL ID: CHEMBL1086710
- Molecule type: Small molecule
- Molecular weight: 281.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.89
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.81

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(OCc1ccccc1)[C@@H]1COC(c2ccc(F)c([N+](=O)[O-])c2)=N1
- Properties:
- ChEMBL ID: CHEMBL1087069
- Molecule type: Small molecule
- Molecular weight: 344.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 91.03
- LogP: 2.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0