jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human TZM-bl cells at 10 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: TZM
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1c(C(=O)NCc2ccc(F)cc2)ccc2nc(-c3ccc([N+](=O)[O-])cc3)n(C)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL2036292
- Molecule type: Small molecule
- Molecular weight: 462.44
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 116.36
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## 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: COc1c(C(=O)NCc2ccc(F)cc2)ccc2nc(Cc3ccc(F)cc3)n(C)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL2036297
- Molecule type: Small molecule
- Molecular weight: 449.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to N-terminal 6x-His tagged FGFR4 C552A mutant (unknown origin) at 1 nM incubated for 30 mins by In-gel fluorescence image analysis
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOc1ccc(Nc2cc(-c3cccnc3Nc3c(Cl)c(OC)cc(OC)c3Cl)ncn2)c(NC(=O)C=C)c1
- Properties:
- ChEMBL ID: CHEMBL4743550
- Molecule type: Unknown
- Molecular weight: 591.46
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 119.52
- LogP: 6.49
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: C#CCN(C)C/C=C/C(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
- Properties:
- ChEMBL ID: CHEMBL4793111
- Molecule type: Unknown
- Molecular weight: 632.55
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 113.53
- LogP: 6.72
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SPPL2a in mouse whole blood assessed as increase in CD74/p8 accumulation after 5.5 hrs by Western bot method
- Assay organism: Mus musculus
- Target name: Signal peptide peptidase-like 2A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4076827
- Molecule type: Small molecule
- Molecular weight: 439.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.64
- LogP: 2.31
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Cc1ccccc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4077007
- Molecule type: Small molecule
- Molecular weight: 420.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.75
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Migration of compound was evaluated in cell migration assay with C-C chemokine receptor type 5-transfected L1.2 cells oractivated human peripheral blood lymphocytes
- Assay cell type: L1.2
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL62152
- Molecule type: Small molecule
- Molecular weight: 481.68
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 6.6
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.4; units nM; pChEMBL 7.84

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccccc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL61374
- Molecule type: Small molecule
- Molecular weight: 559.76
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.57
- LogP: 7.06
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCT116 cells assessed as morphological changes at 100 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL507559
- Molecule type: Protein
- Molecular weight: 2768.38
- Heavy atoms: 192
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 39
- TPSA: 1352.35
- LogP: -15.43
- Rotatable bonds: 104
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.01

## 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: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL503792
- Molecule type: Protein
- Molecular weight: 1339.63
- Heavy atoms: 94
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 19
- TPSA: 762.65
- LogP: -9.62
- Rotatable bonds: 52
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Salmonella typhi ATCC 23564 assessed as diameter of inhibition zone at 40 uM after 24 hrs by Kirby -Baur disc diffusion method
- Assay organism: Salmonella enterica subsp. enterica serovar Typhi
- Target name: Salmonella typhi
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhi

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)C(/N=N/c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2385214
- Molecule type: Small molecule
- Molecular weight: 632.65
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 193.14
- LogP: 6.06
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.06

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc(/N=N/c3c(/C=C/c4ccc(O)c(OC)c4)nn(-c4ccccc4)c3/C=C/c3ccc(O)c(OC)c3)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2387756
- Molecule type: Small molecule
- Molecular weight: 731.79
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 182.64
- LogP: 7.66
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against porcine pancreatic trypsin (TRP)
- Assay organism: Bos taurus
- Target name: Serine protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL134068
- Molecule type: Small molecule
- Molecular weight: 480.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 4.53
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL424453
- Molecule type: Small molecule
- Molecular weight: 564.77
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 6.87
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of DPP3 (unknown origin) using Arg-Arg-2-naphthylamide as substrate
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)c2c(cc(O)c3c4c(O)cccc4c(=O)c32)c1=O
- Properties:
- ChEMBL ID: CHEMBL5175079
- Molecular weight: 306.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.67
- LogP: 1.82
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1440; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: CC1C(=O)c2cc(O)c3c(c2C(O)C1O)C(=O)c1cccc(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL5193133
- Molecular weight: 326.3
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.06
- LogP: 1.54
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cardiotoxicity in Sprague-Dawley rat hindquarters ischemia/reperfusion model assessed as change in heart rate measured following ischemia/reperfusion by tachometer analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Heart
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL122701
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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=c1c(OP(=O)([O-])[O-])c(-c2ccc(O)cc2)oc2ccccc12.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3219850
- Molecule type: Small molecule
- Molecular weight: 378.18
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 122.86
- LogP: -4.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Inhibiting Activity Assay: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO Required cofactors are added individually to each kinase reaction Reaction Procedure: (i) Prepare indicated substrate in freshly prepared Base Reaction Buffer (ii) Deliver any required cofactors to the substrate solution above (iii) Deliver indicated kinase into the substrate solution and gently mix (iv) Deliver compounds in DMSO into the kinase reaction mixture (v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction. (vi) Incubate kinase reaction for 120 minutes at room temperature (vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915) (viii) Wash filters extensively in 0.1% phosphoric acid. (ix) Dry filters and measure counts in scintillation counter Kinase Information: CHK-1HGenbank Accession # AF016582 Recombinant full length construct, N-terminal GST tagged, purified from insect cells. No special measures were taken to activate this kinase. Final concentration in assay=0.5 nM Substrate: CHKtide Peptide sequence: [KKKVSRSGLYRSPSMPENLNRPR] Final concentration in assay=20 μM No additional cofactors are added to the reaction mixture
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Chk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2CN(C(C)C)CCO2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL5945571
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.98
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.16; units nM; pChEMBL 9.8; comment 1021352

## Query Molecule B
- Canonical SMILES: COc1cc(C2(F)CNC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL5939458
- Molecular weight: 365.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.54
- LogP: 2.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 9.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A-375 cells assessed as reduction in cell viability measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C(=O)C4=C(C)C=C(C)N5C[N+](CCCCCC)(CCCCCC)N=C45)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4756980
- Molecule type: Unknown
- Molecular weight: 946.85
- Heavy atoms: 67
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.52
- LogP: 9.05
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC[N+]1(CC)CN2C(=N1)C(C(=O)NCCNC(=O)[C@]13CC[C@@H](C(C)=O)[C@@H]1C1=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC3)=Cc1ccccc12.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4797222
- Molecule type: Unknown
- Molecular weight: 830.55
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.17
- LogP: 4.79
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against African green monkey COS-7 cells assessed as cell viability at 1 to 30 uM incubated for 24 hrs by MTT assay
- Assay organism: Chlorocebus aethiops
- Assay cell type: COS-7
- Target name: COS-7
- Target type: CELL-LINE
- Target organism: Chlorocebus aethiops

## Reference Molecule A
- Canonical SMILES: COc1cc(CCc2ccccc2)c(C(=O)O)c2c1[C@H](OC)[C@@H](C(C)(C)O)O2
- Properties:
- ChEMBL ID: CHEMBL5395218
- Molecular weight: 386.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.22
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

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

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1c(O)cc(CCc2ccccc2)c(CC=C(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL5398478
- Molecular weight: 350.5
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.9
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifouling activity against Bugula neritina by settlement inhibition assay
- Assay organism: Bugula neritina
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)CCCCC[C@H](O)[C@@H]1C=CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3605258
- Molecule type: Small molecule
- Molecular weight: 228.29
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.16
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.51

## 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[C@@H](O)CCCCCC[C@H](O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3605256
- Molecule type: Small molecule
- Molecular weight: 230.3
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 1.71
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum 3D7 by parasite lactate dehydrogenase assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)n2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL587947
- Molecule type: Small molecule
- Molecular weight: 420.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.65
- LogP: 2.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.7

## 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 IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1ccnc2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)nn12
- Properties:
- ChEMBL ID: CHEMBL588815
- Molecule type: Small molecule
- Molecular weight: 404.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.14