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: Induction of ERalpha nuclear translocation in human MCF7 cells assessed as increase in RasGRP1 mRNA expression at 0.1 to 5 nM after 24 hrs by RT-qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(NC(=O)c2cc(NC(=O)CCS(C)(=O)=O)cn2C)cc1C(=O)NCCC(=O)NCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
- Properties:
- ChEMBL ID: CHEMBL5072592
- Molecule type: Unknown
- Molecular weight: 821.05
- Heavy atoms: 58
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 200.86
- LogP: 5.02
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- 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: Cn1cc(NC(=O)c2cc(NC(=O)CCS(C)(=O)=O)cn2C)cc1C(=O)NCCCC(=O)NCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1818254
- Molecule type: Small molecule
- Molecular weight: 835.08
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 200.86
- LogP: 5.41
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK3 by HRTF
- Target name: Mitogen-activated protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(-c2nccs2)c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2c1
- Properties:
- ChEMBL ID: CHEMBL1761566
- Molecule type: Small molecule
- Molecular weight: 456.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 93.88
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL1761559
- Molecule type: Small molecule
- Molecular weight: 464.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.88
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of SOD2 mRNA expression in human SH-SY5Y cells at 1 uM after 6 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(-c2cnc(Nc3ccccc3F)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4572792
- Molecule type: Unknown
- Molecular weight: 312.3
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.36
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.74

## 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: COC(=O)c1ccc(-c2cnc(Nc3c(F)cccc3F)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4535691
- Molecule type: Unknown
- Molecular weight: 330.29
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.36
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human cannabinoid 1 receptor at <3 uM
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2c(C)nnc2-c2cnc(-c3ccc(F)cc3C)cn2)cn1
- Properties:
- ChEMBL ID: CHEMBL467378
- Molecule type: Small molecule
- Molecular weight: 376.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.61
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## 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: COCc1nnc(-c2cnc(-c3ccc(C#N)cc3C)cn2)n1-c1ccc(OC)nc1
- Properties:
- ChEMBL ID: CHEMBL469005
- Molecule type: Small molecule
- Molecular weight: 413.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 111.63
- LogP: 3.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cell line by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1
- Properties:
- ChEMBL ID: CHEMBL268688
- Preferred name: ARDISIANOSIDE D
- Molecule type: Small molecule
- Molecular weight: 885.1
- Heavy atoms: 62
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 16
- TPSA: 246.68
- LogP: 1.1
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H](O[C@@H]2OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC[C@]45OC[C@@]6(CC[C@](C)(CO)C[C@H]64)[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL436518
- Preferred name: ARDISIANOSIDE E
- Molecule type: Small molecule
- Molecular weight: 931.12
- Heavy atoms: 65
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 18
- TPSA: 287.14
- LogP: -0.56
- Rotatable bonds: 9
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on CNS activity in mouse by maximal metrazole shock test
- Assay organism: Mus musculus
- Assay tissue: Central nervous system
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc2c(c1)CC1(CCCN1)C2
- Properties:
- ChEMBL ID: CHEMBL3251179
- Molecule type: Small molecule
- Molecular weight: 209.72
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 2.33
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## 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: Br.Oc1ccc2c(c1)CCC1(CCCN1)C2
- Properties:
- ChEMBL ID: CHEMBL3251183
- Molecule type: Small molecule
- Molecular weight: 284.2
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 2.58
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK 2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4116008
- Preferred name: CERDULATINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 445.55
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.55
- LogP: 1.37
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL2107823
- Preferred name: GANDOTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 469.95
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.37
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 90 mins followed by 10-fold dilution and substrate addition by LC-MS/MS analysis in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL397983
- Molecule type: Small molecule
- Molecular weight: 603.6
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 99.44
- LogP: 5.81
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL23
- Preferred name: DILTIAZEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 518A2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNC(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4071887
- Molecule type: Small molecule
- Molecular weight: 448.61
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.29
- LogP: 6.52
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2570; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C(C)=O)C4)cc(I)c1OC
- Properties:
- ChEMBL ID: CHEMBL4744417
- Molecule type: Unknown
- Molecular weight: 511.34
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.52
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]MPEP from mGluR5 in rat brain membrane at 100 uM
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc(-c3ccccc3)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL244583
- Molecule type: Small molecule
- Molecular weight: 225.32
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 4.27
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.6

## 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: Cc1nc2cc(-c3ccc(F)cc3)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL390891
- Molecule type: Small molecule
- Molecular weight: 243.31
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 4.41
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 after 48 hrs using Hema 3 staining by microscopic analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(Nc3cccc(C4=NCCO4)c3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL1807308
- Molecule type: Small molecule
- Molecular weight: 323.78
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.51
- LogP: 4.41
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 895; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(Nc3ccc(C4=NCCO4)cc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL1807307
- Molecule type: Small molecule
- Molecular weight: 323.78
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.51
- LogP: 4.41
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC2Cc3ccccc3C1c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1831034
- Molecule type: Small molecule
- Molecular weight: 235.33
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.36
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## 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 EC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)CC1CNC2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1831035
- Molecule type: Small molecule
- Molecular weight: 221.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)SCCS3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3787323
- Molecule type: Small molecule
- Molecular weight: 440.67
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 6.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C3(c4ccc(/C=C/C(=O)O)cc4)OCCO3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3786581
- Molecule type: Small molecule
- Molecular weight: 406.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PROTAC activity at VHL/HiBit-tagged WDR5 in human MV4-11 cells assessed as induction of WDR5 degradation incubated for 6 to 24 hrs by HiBiT assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: von Hippel-Lindau disease tumor suppressor/WDR5
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5191015
- Molecular weight: 984.11
- Heavy atoms: 70
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 209.17
- LogP: 5.43
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 625; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5186307
- Molecular weight: 1026.2
- Heavy atoms: 73
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 209.17
- LogP: 6.6
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Cynomolgus monkey
- Target type: ORGANISM
- Target organism: Macaca fascicularis

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
- Properties:
- ChEMBL ID: CHEMBL1214399
- Preferred name: GSK-729327
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 334.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.06
- LogP: 2.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C)n3)CCCC2C)ccc1C1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4069925
- Molecule type: Small molecule
- Molecular weight: 582.75
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.55
- LogP: 6.6
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0