jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity in C57BL/6 mouse BMDC assessed as inhibition of LPS-induced IL12 p40 production pretreated for 1 hr followed by LPS-stimulation after 18 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: BMDC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL10
- Preferred name: SB-203580
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.63
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL4083200
- Molecule type: Small molecule
- Molecular weight: 212.24
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 0.18
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1079246
- Molecule type: Small molecule
- Molecular weight: 399.92
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.44
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.78

## 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: O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1078336
- Molecule type: Small molecule
- Molecular weight: 387.87
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 82.53
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: CHRC5 cell line
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)CCCN2CCC(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)CC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL80457
- Molecule type: Small molecule
- Molecular weight: 556.71
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.9
- LogP: 4.46
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.27

## 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 EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3706591
- Molecule type: Small molecule
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.43
- LogP: 4.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding to retinoid X receptor RXR alpha
- Assay organism: Mus musculus
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL44979
- Molecule type: Small molecule
- Molecular weight: 294.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 284; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: CC1=C(\C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL44478
- Molecule type: Small molecule
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antihypertensive activity in conscious SHR rat assessed as lowering of tail arterial mean blood pressure at 5 mg/kg during 10 to 130 mins by indirect tail-cuff method
- Assay organism: Rattus norvegicus
- Assay tissue: Artery
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1OC[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]([C@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@H]3O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
- Properties:
- ChEMBL ID: CHEMBL504485
- Preferred name: CASTALAGIN
- Molecule type: Small molecule
- Molecular weight: 934.63
- Heavy atoms: 67
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 26
- TPSA: 455.18
- LogP: 1.32
- Rotatable bonds: 0
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- 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: O=C(O)C[C@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL501154
- Preferred name: CHEBULINIC ACID
- Molecule type: Small molecule
- Molecular weight: 956.68
- Heavy atoms: 68
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 26
- TPSA: 447.09
- LogP: 0.02
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity in human SKBR3 cells incubated for 72 hrs by MTS/PMS cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cc(C(=O)Nc3cccc(-c4ccc(OC5CCN(C)CC5)cc4)c3)ccc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL3109509
- Molecule type: Small molecule
- Molecular weight: 522.65
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.03
- LogP: 6.76
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4166683
- Molecule type: Small molecule
- Molecular weight: 656.67
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.42
- LogP: 7.31
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-throughput electrophysiology assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Potassium voltage-gated channel subfamily A member 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2152523
- Molecule type: Small molecule
- Molecular weight: 348.53
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: COCCN(C[C@H](C)O)[C@H](c1ccccn1)[C@@H](c1ccccn1)N1C2CCC1CC(OC)C2
- Properties:
- ChEMBL ID: CHEMBL4474540
- Molecule type: Unknown
- Molecular weight: 454.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 70.95
- LogP: 3.23
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4861380
- Molecule type: Unknown
- Molecular weight: 373.22
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1710; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(Oc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4867346
- Molecule type: Unknown
- Molecular weight: 386.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 6.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
- Assay cell type: CHO-hg
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1cccc(C(=O)O)c1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL2159120
- Molecule type: Small molecule
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 155.4
- LogP: 4.15
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL427214
- Molecule type: Small molecule
- Molecular weight: 493.61
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 118.1
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human LoVo cells after 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL574259
- Molecule type: Small molecule
- Molecular weight: 515.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 109.15
- LogP: 3.73
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL572619
- Molecule type: Small molecule
- Molecular weight: 431.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.08
- LogP: 3.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Histamine H4 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2[nH]c(CNCC[C@@H]3C[C@H]3c3c[nH]cn3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4592695
- Molecule type: Unknown
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.39
- LogP: 2.57
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 166; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: c1ccc2[nH]c(C[C@@H]3C[C@H]3c3c[nH]cn3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4529871
- Molecule type: Unknown
- Molecular weight: 238.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells measured after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCCC(=O)NCCCC[C@@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC5=O)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL5568768
- Molecular weight: 1037.12
- Heavy atoms: 75
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 339.44
- LogP: 0.87
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 479; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCCC(=O)NCC[C@@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC5=O)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL5571295
- Molecular weight: 1009.07
- Heavy atoms: 73
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 339.44
- LogP: 0.09
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate measured after 30 mins in presence of SAM by AlphaLISA assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase, H3 lysine-79 specific
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2nnc3sc(/C=C/c4ccco4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL4228404
- Molecule type: Small molecule
- Molecular weight: 337.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.46
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## 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 20940; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1214186
- Preferred name: SINEFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.39
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 208.65
- LogP: -2.06
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL398575
- Molecule type: Small molecule
- Molecular weight: 502.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.33
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2CC[C@@H](NC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)NC2)cc1
- Properties:
- ChEMBL ID: CHEMBL240903
- Molecule type: Small molecule
- Molecular weight: 462.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.12
- LogP: 2.44
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(O)c(/C=C/C(=O)N3CCC=CC3=O)c(=O)oc2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4083053
- Molecule type: Small molecule
- Molecular weight: 401.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.51
- LogP: 1.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: O=C1C=CCCN1C(=O)/C=C/c1c(O)c2ccc(Cl)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL4101031
- Molecule type: Small molecule
- Molecular weight: 345.74
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.82
- LogP: 2.48
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.72