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: In vitro inhibition of collagen-induced blood platelet aggregation
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1CCCc2c1sc1c2CN2C(=NC(=O)C2C)N1.Cl
- Properties:
- ChEMBL ID: CHEMBL545758
- Molecule type: Small molecule
- Molecular weight: 311.84
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.7
- LogP: 3.12
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: Cc1cc2c(s1)NC1=NC(=O)CN1C2.Cl
- Properties:
- ChEMBL ID: CHEMBL555334
- Molecule type: Small molecule
- Molecular weight: 243.72
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.7
- LogP: 1.6
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for its concentration required for displacement of [3H]-Naloxone from opioid receptors in rat brain tissues
- Assay tissue: Brain
- Target name: Opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)NC[C@@H]2CN=C(c3ccc(F)cc3)c3ccc(C)cc3N2C)cc1
- Properties:
- ChEMBL ID: CHEMBL304546
- Molecule type: Small molecule
- Molecular weight: 415.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.7
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: O=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL344154
- Molecule type: Small molecule
- Molecular weight: 426.45
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.35
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2D6
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1767164
- Preferred name: GSK-1004723
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 641.3
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.6
- LogP: 7.77
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL639
- Preferred name: AZELASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.91
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.13
- LogP: 4.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to dopamine D2
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1214959
- Molecule type: Small molecule
- Molecular weight: 364.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 28.85
- LogP: 4.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2977; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
- Properties:
- ChEMBL ID: CHEMBL1214962
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 28.85
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bcl-xL (unknown origin)
- Assay organism: Homo sapiens
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL443684
- Preferred name: NAVITOCLAX
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 974.63
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.36
- LogP: 8.83
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.06; units nM; pChEMBL 10.26

## Query Molecule B
- Canonical SMILES: CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL4228713
- Preferred name: A-1211212
- Molecule type: Small molecule
- Molecular weight: 896.51
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 9.44
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
- Assay organism: Saccharomyces cerevisiae
- Target name: Large ribosomal subunit protein eL19A
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: O=C1C=CC(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1319113
- Molecule type: Small molecule
- Molecular weight: 326.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.52
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10240; units nM; pChEMBL 4.99; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL406845
- Molecule type: Small molecule
- Molecular weight: 301.78
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 3.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human Hep3B cells at 100 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: Hep 3B2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2c(COC(=O)CNC(=O)c3ncc(-c4cn(CCOc5ccc(Cl)cc5)nn4)cc3O)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4472185
- Molecule type: Unknown
- Molecular weight: 647.09
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 161.91
- LogP: 4.2
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.14

## 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: O=C(O)CNC(=O)c1ncc(-c2cn(CCOc3ccc(Cl)cc3)nn2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4126256
- Molecule type: Small molecule
- Molecular weight: 417.81
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 139.46
- LogP: 1.59
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 NL4.3 expressing reverse transcriptase V106A mutant infected in human TZM-bl cells incubated for 30 mins prior to infection measured after 48 hrs by luciferase assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: TZM-bl
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3787620
- Molecule type: Small molecule
- Molecular weight: 486.45
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.47
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Cc1c(C(C)c2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCOCC3)cc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3786065
- Molecule type: Small molecule
- Molecular weight: 487.43
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.46
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CHK2
- Target name: Serine/threonine-protein kinase Chk2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1088391
- Molecule type: Small molecule
- Molecular weight: 273.69
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.97
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## 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: O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1086669
- Molecule type: Small molecule
- Molecular weight: 299.71
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 3.56
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of inner membrane permeabilization in Pseudomonas aeruginosa ATCC 27853 assessed as increase in PI uptake by measuring increase in fluorescence intensity at 1 to 8 ug/ml incubated for 30 mins by calcein-AM/PI staining based fluorescence microscopic analysis
- Assay organism: Pseudomonas aeruginosa
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: C=CCn1c2ccccc2c2c(OCc3nnn[nH]3)cccc21
- Properties:
- ChEMBL ID: CHEMBL5192175
- Molecular weight: 305.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.62
- LogP: 3.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## 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: CCn1c2ccccc2c2c(OCc3nnn[nH]3)cccc21
- Properties:
- ChEMBL ID: CHEMBL5178493
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.62
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@@]12CCCC[C@@H]2NC(=O)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL25386
- Molecule type: Small molecule
- Molecular weight: 300.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.93

## 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 IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: Cc1cc(Br)ccc1C(=O)N(C)[C@H]1CCCC[C@@]12CCCN2C
- Properties:
- ChEMBL ID: CHEMBL277202
- Molecule type: Small molecule
- Molecular weight: 379.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Rd mutant containing Escherichia coli F583 lipid A assessed as equilibrium dissociation constant by bilayer interferometry
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3416812
- Molecule type: Protein
- Molecular weight: 3582.19
- Heavy atoms: 245
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 55
- TPSA: 1573.26
- LogP: -19.29
- Rotatable bonds: 56
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3416813
- Molecule type: Protein
- Molecular weight: 3609.27
- Heavy atoms: 247
- Hydrogen bond donors: 63
- Hydrogen bond acceptors: 55
- TPSA: 1597.86
- LogP: -19.89
- Rotatable bonds: 57
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
- Assay organism: Homo sapiens
- Target name: CDK2/Cyclin A2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL4174082
- Molecule type: Small molecule
- Molecular weight: 352.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.28
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- 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: N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4167265
- Molecule type: Small molecule
- Molecular weight: 386.85
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.28
- LogP: 5.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)NCCCCN=C(N)N
- Properties:
- ChEMBL ID: CHEMBL1458713
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 172.43
- LogP: -1.46
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.13

## 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: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)C(=O)NNC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4292287
- Molecule type: Unknown
- Molecular weight: 1592.82
- Heavy atoms: 113
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 19
- TPSA: 637.2
- LogP: -4.23
- Rotatable bonds: 42
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1