jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Relative potency was evaluated for its ability to mobilize intracellular calcium in MDA MB231 cells.
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cccc(OP(=O)(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL174967
- Molecule type: Small molecule
- Molecular weight: 427.52
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.86
- LogP: 6.58
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OP(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL178641
- Molecule type: Small molecule
- Molecular weight: 425.51
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.86
- LogP: 6.35
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania peruviana MHOM/PE/LCA08 promastigote infected BALB/c mouse macrophages after 48 hrs by Giemsa staining method
- Assay organism: Leishmania peruviana
- Target name: Leishmania peruviana
- Target type: ORGANISM
- Target organism: Leishmania peruviana

## Reference Molecule A
- Canonical SMILES: CCc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1
- Properties:
- ChEMBL ID: CHEMBL1093995
- Molecule type: Small molecule
- Molecular weight: 336.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 4.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)N1CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3824203
- Molecule type: Small molecule
- Molecular weight: 426.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1890; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCC(=O)N1CC(C)OC(C)C1
- Properties:
- ChEMBL ID: CHEMBL3822553
- Molecule type: Small molecule
- Molecular weight: 456.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.1
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(C)=O)oc(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1823133
- Preferred name: NIGERAPYRONE E
- Molecule type: Small molecule
- Molecular weight: 208.21
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 1.56
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Voltage-dependent T-type calcium channel subunit alpha-1I
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC(=O)C=C(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
- Properties:
- ChEMBL ID: CHEMBL5187575
- Molecular weight: 365.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.34
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## 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
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC1=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4639782
- Molecule type: Unknown
- Molecular weight: 3795.71
- Heavy atoms: 256
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 60
- TPSA: 1532.22
- LogP: -15.93
- Rotatable bonds: 77
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-MIP-1alpha from CCR1 in human THP1 cells after 12 hrs by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: C-C chemokine receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2cncnc2)CC[C@]1(O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3679644
- Molecule type: Small molecule
- Molecular weight: 471
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.42
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18.7; units nM; pChEMBL 7.73

## Query Molecule B
- Canonical SMILES: CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)C2CCCC2)CC[C@]1(O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3679655
- Molecule type: Small molecule
- Molecular weight: 447.02
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSK3 alpha/beta in pig brain using YRRAAVPPSPSLSRHSSPHQpSEDEEE as substrate by scintillation counting in presence of [gamma-33P]ATP
- Assay organism: Sus scrofa
- Target name: Glycogen synthase kinase-3
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL100714
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL409450
- Preferred name: 6BIO
- Molecule type: Small molecule
- Molecular weight: 356.18
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.72
- LogP: 3.42
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Chemokine CXCR1 (IL-8A)
- Target name: C-X-C chemokine receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(C)nc(Cl)c1NC1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL19236
- Preferred name: MOXONIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 241.68
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.43
- LogP: 0.82
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.75

## 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; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL110691
- Preferred name: CHLORMADINONE ACETATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 404.93
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 4.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against NNRTI-resistant HIV1 harboring reverse transcriptase Y181C/F227C double mutant infected in human MT4 cells assessed as inhibition of viral replication after 72 hrs by HeLa-CD4-LTR-beta-gal assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Acyl-CoA (8-3)-desaturase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1OC(c2ccccc2)CN1Cc1cc(O)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4063561
- Molecule type: Small molecule
- Molecular weight: 338.19
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 4.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cc(C#N)cc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL4064555
- Molecule type: Small molecule
- Molecular weight: 321.31
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 77.12
- LogP: 3.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cncnc1
- Properties:
- ChEMBL ID: CHEMBL4456754
- Molecule type: Unknown
- Molecular weight: 332.8
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.25
- LogP: 1.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72516; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: O=C(CN1CCN(c2ccccn2)CC1)Nc1cncnc1
- Properties:
- ChEMBL ID: CHEMBL4453069
- Molecule type: Unknown
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.25
- LogP: 0.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase BRSK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL1231206
- Molecule type: Small molecule
- Molecular weight: 374.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.91
- LogP: 4.36
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 187; units nM; pChEMBL 6.73
- type IC50; relation =; value 187; units nM; pChEMBL 6.73
- type IC50; relation =; value 187; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
- Properties:
- ChEMBL ID: CHEMBL4169078
- Preferred name: SRA-737
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 379.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 107.78
- LogP: 1.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for effective concentration against MT-4 cell line
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1
- Properties:
- ChEMBL ID: CHEMBL122641
- Molecule type: Small molecule
- Molecular weight: 659.89
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 149.1
- LogP: 1.97
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(CNC(=O)C(NC(=O)Cc2ccccc2)[C@@H]2N[C@@H](C(=O)NC[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)C(C)(C)S2)cc1
- Properties:
- ChEMBL ID: CHEMBL333982
- Molecule type: Small molecule
- Molecular weight: 778.08
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 155.14
- LogP: 3.18
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Metabotropic glutamate receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL4081842
- Molecule type: Small molecule
- Molecular weight: 364.25
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 193.45
- LogP: 0.37
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 63000; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccccc1F)C1c2ccccc2CC(=O)N1CC1CC1
- Properties:
- ChEMBL ID: CHEMBL4443735
- Molecule type: Unknown
- Molecular weight: 352.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 2.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: C-1-tetrahydrofolate synthase, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 87.14; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.52