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: Inhibition of Mycobacterium tuberculosis FabG assessed as reduction in Acetoacetyl-coenzyme-A substrate in presence of NADPH preincubated for 5 mins followed by substrate addition and measured for 6 to 10 mins by spectrophotometric analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL5086680
- Molecule type: Unknown
- Molecular weight: 446.04
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 4
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14700; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: O=C(CCBr)Nc1ccc(Br)cc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5076898
- Molecule type: Unknown
- Molecular weight: 350.99
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
- Assay organism: Homo sapiens
- Target name: CDK2/Cyclin A2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4079206
- Molecule type: Small molecule
- Molecular weight: 462.33
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 4.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.5; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c5ccccc5cc5ccccc45)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4087077
- Molecule type: Small molecule
- Molecular weight: 493.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 5.46
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SLMT-1 cells
- Assay organism: Homo sapiens
- Assay cell type: SLMT-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1cccc2cccnc12)c1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL3392533
- Molecule type: Small molecule
- Molecular weight: 335.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.95
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant TRBP by SPR assay
- Assay organism: Homo sapiens
- Target name: RISC-loading complex subunit TARBP2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1C
- Properties:
- ChEMBL ID: CHEMBL5170759
- Molecular weight: 261.28
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.56
- LogP: 2.84
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10.42; units nM; pChEMBL 7.98

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2
- Properties:
- ChEMBL ID: CHEMBL463499
- Molecule type: Small molecule
- Molecular weight: 386.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (A/Hong Kong/7/1987(H3N2)) assessed as inhibition of viral replication
- Assay organism: Influenza A virus (A/Hong Kong/7/1987(H3N2))
- Target name: Influenza A virus H3N2
- Target type: ORGANISM
- Target organism: Influenza A virus H3N2

## Reference Molecule A
- Canonical SMILES: CCC12CC3CC(C1)CC(NC)(C3)O2
- Properties:
- ChEMBL ID: CHEMBL470429
- Molecule type: Small molecule
- Molecular weight: 195.31
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 2.29
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC12CC3CC(CC(C3)O1)C2
- Properties:
- ChEMBL ID: CHEMBL468166
- Molecule type: Small molecule
- Molecular weight: 167.25
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 1.51
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for CSNK1E kinase domain
- Target name: Casein kinase I isoform epsilon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL491473
- Preferred name: CEDIRANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 450.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.5
- LogP: 5.22
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL379218
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 X4 infected in human PBMC assessed as inhibition of viral p24 antigen production after 7 to 10 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2062277
- Molecule type: Small molecule
- Molecular weight: 629.8
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.28
- LogP: 2.56
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of AMPA activated current in xenopus oocytes expressing rat cerebral cortex poly(A)+ RNA.
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NNC(=O)Cc3cc4c(cc32)OCO4)cc1
- Properties:
- ChEMBL ID: CHEMBL89796
- Molecule type: Small molecule
- Molecular weight: 310.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.15
- LogP: 1.85
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=C1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1)OCO3
- Properties:
- ChEMBL ID: CHEMBL87956
- Molecule type: Small molecule
- Molecular weight: 325.28
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.06
- LogP: 1.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human K562 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2/C1=[N+](\[O-])Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4276765
- Molecule type: Small molecule
- Molecular weight: 297.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 98.31
- LogP: 2.05
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C/[N+]([O-])=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL4293824
- Molecule type: Small molecule
- Molecular weight: 221.17
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 98.31
- LogP: 0.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL1090683
- Molecule type: Small molecule
- Molecular weight: 754.7
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 181.11
- LogP: 4.97
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 269.15; units nM; pChEMBL 6.57
- type EC50; relation =; value 273; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL1093910
- Molecule type: Small molecule
- Molecular weight: 373.37
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.78
- LogP: 0.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aurora B kinase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL583194
- Molecule type: Small molecule
- Molecular weight: 494.6
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.99
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL514409
- Preferred name: HESPERADIN
- Molecule type: Small molecule
- Molecular weight: 516.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 5.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Potassium voltage-gated channel subfamily KQT member 2/member 3
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1703636
- Molecule type: Small molecule
- Molecular weight: 257.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.99
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.85

## 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 EC50; value 366.43; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCCCC(=O)Nc1c(C)cc(C)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1422634
- Molecule type: Small molecule
- Molecular weight: 239.75
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in mouse plasma at 25 uM by LC/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3621378
- Molecule type: Small molecule
- Molecular weight: 1466.01
- Heavy atoms: 102
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 15
- TPSA: 375.06
- LogP: 6.74
- Rotatable bonds: 40
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CNCC(=O)O)[C@@H](C)O)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3623057
- Molecule type: Small molecule
- Molecular weight: 1733.21
- Heavy atoms: 123
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 19
- TPSA: 567.65
- LogP: 2.29
- Rotatable bonds: 63
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced cytotoxicity in human HeLa cells assessed as increase in cell viability at 0.04 to 4 uM incubated for 12 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Alpha-crystallin B chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL4205794
- Molecule type: Small molecule
- Molecular weight: 442.73
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 7.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## 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

## Query Molecule B
- Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4218328
- Molecule type: Small molecule
- Molecular weight: 442.73
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4176828
- Molecule type: Small molecule
- Molecular weight: 375.88
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 121.52
- LogP: 1.45
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4162451
- Molecule type: Small molecule
- Molecular weight: 389.91
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.52
- LogP: 2.11
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.77