jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta-crystallin B2 V187E 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: Beta-crystallin B2
- 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)CC[C@H](O)C(C)(C)[C@@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL4203007
- Molecule type: Small molecule
- Molecular weight: 444.74
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.43

## 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=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@@H](O)C(C)(C)[C@@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL4209249
- Molecule type: Small molecule
- Molecular weight: 462.73
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as inhibition of cell viability after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncc(Cl)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL3597571
- Molecule type: Small molecule
- Molecular weight: 415.93
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.12
- LogP: 3.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26280; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3597582
- Molecule type: Small molecule
- Molecular weight: 458.36
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.12
- LogP: 3.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat L6 cells
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Sc2ccc(F)cc21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3220284
- Molecule type: Small molecule
- Molecular weight: 404.96
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 7.12
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccc(C)cc3[n+]1C)O2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3220263
- Molecule type: Small molecule
- Molecular weight: 368.86
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.49
- LogP: 1.26
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability at 10 uM after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: BXPC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4472630
- Molecule type: Unknown
- Molecular weight: 386.76
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

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

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

## Query Molecule B
- Canonical SMILES: COc1ccccc1/C=N/NC(=O)COc1ccc(Cl)cc1C
- Properties:
- ChEMBL ID: CHEMBL4080525
- Molecule type: Small molecule
- Molecular weight: 332.79
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
- Assay organism: Mycobacterium tuberculosis
- Target name: 1,4-dihydroxy-2-naphthoyl-CoA synthase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1[N+](=O)[O-])C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2024341
- Molecule type: Small molecule
- Molecular weight: 988.71
- Heavy atoms: 64
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 21
- TPSA: 444.07
- LogP: -0.23
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 154; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccc(Cl)cc1Cl)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2024344
- Molecule type: Small molecule
- Molecular weight: 1012.6
- Heavy atoms: 63
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 19
- TPSA: 400.93
- LogP: 1.17
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant factor 9a by amidolytic assay
- Assay organism: Homo sapiens
- Target name: Coagulation factor IX
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CCNC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL598579
- Molecule type: Small molecule
- Molecular weight: 411.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 114.5
- LogP: 2.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1nccn1-c1ccc(NC(=O)C(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL604500
- Molecule type: Small molecule
- Molecular weight: 539.62
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.32
- LogP: 5.31
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BGC-823 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C)nc3)ccc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5190568
- Molecular weight: 409.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.16
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Cisplatin and radiotherapy resistant CAL33RR cells incubated for 48 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: Cisplatin and radiotherapy resistant CAL33RR
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
- Properties:
- ChEMBL ID: CHEMBL4550904
- Molecule type: Unknown
- Molecular weight: 314.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.16
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1
- Properties:
- ChEMBL ID: CHEMBL5568805
- Molecular weight: 383.22
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.16
- LogP: 5.16
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in ip dosed albino mouse assessed as protection against subcutaneous metrazole-induced seizures
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](COCCN=[N+]=[N-])C(=O)NCc1ccc(N=C=S)cc1
- Properties:
- ChEMBL ID: CHEMBL1091121
- Molecule type: Small molecule
- Molecular weight: 362.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.55
- LogP: 1.87
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.16

## 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#CCOC[C@H](NC(C)=O)C(=O)NCc1ccc(N=C=S)cc1
- Properties:
- ChEMBL ID: CHEMBL1089413
- Molecule type: Small molecule
- Molecular weight: 331.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.79
- LogP: 1.19
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as monophenolase activity incubated for 10 mins by microplate reader analysis
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cc(=O)c(O)c[nH]1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5271322
- Molecular weight: 259.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.16
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2250; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: O=c1cc(CO)occ1O
- Properties:
- ChEMBL ID: CHEMBL287556
- Preferred name: KOJIC ACID
- Molecule type: Small molecule
- Molecular weight: 142.11
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as growth inhibition after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1cc2ccccc2nc1-c1cc(-c2ccc(F)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL3126987
- Molecule type: Small molecule
- Molecular weight: 346.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.92
- LogP: 6.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26300; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(/C=N/c3ccccc3)on2)cc1
- Properties:
- ChEMBL ID: CHEMBL3124961
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.39
- LogP: 4.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]- citalopram binding to serotonin transporter of Cynomolgus monkey caudate-putamen
- Assay organism: monkey
- Assay tissue: Caudate-putamen
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL53200
- Molecule type: Small molecule
- Molecular weight: 533.66
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 6.88
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL299890
- Molecule type: Small molecule
- Molecular weight: 353.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as reduction in cell viability incubated for 72 hrs by MTS 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: CN(c1ccc2c(ccn2C)n1)c1nc(Cl)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5575069
- Molecular weight: 323.79
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 3.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.24; units nM; pChEMBL 9.62

## Query Molecule B
- Canonical SMILES: Cc1cc(N(C)c2ccc3c(c2)c2ccccc2n3C)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4458738
- Molecule type: Unknown
- Molecular weight: 351.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.06
- LogP: 5.96
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 9.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIV1 protease dimerization in MT2 cells at 1 uM
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## 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: Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL206031
- Preferred name: BRECANAVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 703.84
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 154.98
- LogP: 3.87
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in rat RBL2H3 cells assessed as inhibition of DNP-BSA-induced TNF-alpha production preincubated for 15 mins prior DNP-BSA challenge measured after 30 mins by ELISA
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: RBL-2H3
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COCOc1c(OCOC)c(-c2ccc(O)cc2)c(C)c(C)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2013070
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 5.01
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.32; units nM; pChEMBL 9.49

## Query Molecule B
- Canonical SMILES: Cc1c(C)c(-c2ccc(OCc3cn(CCCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)c(O)c(O)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2013072
- Molecule type: Small molecule
- Molecular weight: 728.92
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 170.86
- LogP: 6.33
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.09